CID 177842012

Dtxsid301361169

Structural Information

Molecular Formula
C37H29N10O17S4
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)[N+]3=CC=CC(=C3)C(=O)O)NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC(=C(C=C5)C=CC6=C(C=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H28N10O17S4/c1-20(48)38-29-15-24(9-12-28(29)45-44-25-8-6-21(32(16-25)67(59,60)61)4-5-22-7-10-26(47(51)52)17-33(22)68(62,63)64)39-35-41-36(43-37(42-35)46-14-2-3-23(19-46)34(49)50)40-30-18-27(65(53,54)55)11-13-31(30)66(56,57)58/h2-19H,1H3,(H7-,38,39,40,41,42,43,44,48,49,50,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
InChIKey
YZUCAGUDXURYHL-UHFFFAOYSA-O
Compound name
1-[4-[3-acetamido-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]anilino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1013.0595 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.0668 262.1
[M+Na]+ 1036.0487 276.6
[M-H]- 1012.0522 266.4
[M+NH4]+ 1031.0933 270.3
[M+K]+ 1052.0227 259.9
[M+H-H2O]+ 996.05676 249.7
[M+HCOO]- 1058.0577 271.1
[M+CH3COO]- 1072.0734 273.6
[M+Na-2H]- 1034.0342 292.1
[M]+ 1013.0590 323.0
[M]- 1013.0600 323.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.