Analyte Name

(1-(6-(3-(2-(((2S)-6-((4-azidobenzoyl)amino)-2-((3',6'-dihydroxy-3-oxospiro(2-benzofuran-1,9'-4a,9a-dihydroxanthene)-5-carbonyl)amino)hexanoyl)amino)ethyldisulfanyl)propanoylamino)hexanoyloxy)-2,5-dioxopyrrolidin-3-yl)sulfonyloxysodium

Molecular Formula

C49 H51 N8 Na O16 S3

Molecular Weight

1127.158

Accurate Mass

1126.248

SMILES

OC1=CC2Oc3cc(O)ccc3C4(OC(=O)c5cc(ccc45)C(=O)N[C@@H](CCCCNC(=O)c6ccc(cc6)N=[N+]=[N-])C(=O)NCCSSCCC(=O)NCCCCCC(=O)ON7C(=O)CC(C7=O)S(=O)(=O)O[Na])C2C=C1

InChI

InChI=1S/C49H52N8O16S3.Na/c50-56-55-30-11-8-28(9-12-30)44(63)52-20-5-3-6-37(46(65)53-21-23-75-74-22-18-41(60)51-19-4-1-2-7-43(62)73-57-42(61)27-40(47(57)66)76(68,69)70)54-45(64)29-10-15-34-33(24-29)48(67)72-49(34)35-16-13-31(58)25-38(35)71-39-26-32(59)14-17-36(39)49;/h8-17,24-26,35,37-38,40,58-59H,1-7,18-23,27H2,(H,51,60)(H,52,63)(H,53,65)(H,54,64)(H,68,69,70);/q;+1/p-1/t35?,37-,38?,40?,49?;/m0./s1

IUPAC

[1-[6-[3-[2-[[(2S)-6-[(4-azidobenzoyl)amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-carbonyl)amino]hexanoyl]amino]ethyldisulfanyl]propanoylamino]hexanoyloxy]-2,5-dioxopyrrolidin-3-yl]sulfonyloxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat