Nazwa analitu

Isodecyl Daptomycin

Wzór cząsteczkowy

C72 H101 N17 O26

Masa cząsteczkowa

1620.671

Dokładna masa

1619.71

SMILES

CC(C)CCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)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)CNC3=O)[C@H](C)CC(=O)O

InChI

InChI=1S/C72H101N17O26/c1-34(2)15-8-6-7-9-21-53(93)81-44(24-38-30-76-42-19-13-11-16-39(38)42)66(108)84-45(26-52(75)92)67(109)86-48(29-59(102)103)68(110)89-61-37(5)115-72(114)49(25-51(91)40-17-10-12-18-41(40)74)87-71(113)60(35(3)23-56(96)97)88-69(111)50(33-90)82-55(95)31-77-63(105)46(27-57(98)99)83-62(104)36(4)79-65(107)47(28-58(100)101)85-64(106)43(20-14-22-73)80-54(94)32-78-70(61)112/h10-13,16-19,30,34-37,43-50,60-61,76,90H,6-9,14-15,20-29,31-33,73-74H2,1-5H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1

IUPAC

(3S)-3-[[(2S)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)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

Temperatura podczas transportu

Room Temperature

Kraj pochodzenia

CANADA

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