Analyte Name

N-Desdecanoyl N-(2-(5-hexyltetrahydrofuran-2-yl)acetyl) Daptomycin

Molecular Formula

C73 H101 N17 O27

Molecular Weight

1648.681

Accurate Mass

1647.705

SMILES

CCCCCCC1CCC(O1)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]4[C@@H](C)OC(=O)[C@H](CC(=O)c5ccccc5N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC4=O)[C@H](C)CC(=O)O

InChI

InChI=1S/C73H101N17O27/c1-5-6-7-8-14-38-20-21-52(117-38)70(112)87-44(24-37-30-77-42-18-12-10-15-39(37)42)66(108)84-45(26-53(76)93)67(109)86-48(29-59(102)103)68(110)90-61-36(4)116-73(115)49(25-51(92)40-16-9-11-17-41(40)75)88-72(114)60(34(2)23-56(96)97)89-69(111)50(33-91)82-55(95)31-78-63(105)46(27-57(98)99)83-62(104)35(3)80-65(107)47(28-58(100)101)85-64(106)43(19-13-22-74)81-54(94)32-79-71(61)113/h9-12,15-18,30,34-36,38,43-50,52,60-61,77,91H,5-8,13-14,19-29,31-33,74-75H2,1-4H3,(H2,76,93)(H,78,105)(H,79,113)(H,80,107)(H,81,94)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,112)(H,88,114)(H,89,111)(H,90,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t34-,35-,36-,38?,43+,44?,45+,46+,47+,48+,49+,50-,52?,60+,61+/m1/s1

IUPAC

(3S)-3-[[(2S)-4-amino-2-[[2-[(5-hexyloxolane-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat