CID 136086450

Dtxsid10890277

Structural Information

Molecular Formula
C34H29N11O10S3
SMILES
C1=CC(=CC=C1N)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC(=C(C=C4)NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H29N11O10S3/c35-18-1-4-21(5-2-18)41-45-33-29(58(53,54)55)14-17-13-28(57(50,51)52)32(31(38)30(17)34(33)46)44-42-23-10-12-26(27(16-23)56(47,48)49)39-20-6-8-22(9-7-20)40-43-25-11-3-19(36)15-24(25)37/h1-16,39,46H,35-38H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
RAJSAZLQAGLAGM-UHFFFAOYSA-N
Compound name
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.1261 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.133376 292.9
[M+Na]+ 870.115318 305.1
[M-H]- 846.118824 296.7
[M+NH4]+ 865.159923 299.9
[M+K]+ 886.089258 298.5
[M+H-H2O]+ 830.123360 277.6
[M+HCOO]- 892.124301 299.8
[M+CH3COO]- 906.139951 301.7
[M+Na-2H]- 868.100766 325.8
[M]+ 847.12555142 340.1
[M]- 847.12664858 340.1
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.