Analyte Name

(2,5-dioxopyrrolidin-1-yl) 6-((2-(4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo(7.3.0.03,7)dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy)acetyl)amino)hexanoate

CAS Number

197306-80-2

Molecular Formula

C31 H29 B F2 N4 O6 S

Molecular Weight

634.458

Accurate Mass

634.187

SMILES

F[B-]1(F)[N+]2=C(C=CC2=Cc3ccc(c4cccs4)n13)c5ccc(OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O)cc5

InChI

InChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)

IUPAC

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Contaminant

Product Format

Neat