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]+ 848.13338 292.9
[M+Na]+ 870.11532 305.1
[M-H]- 846.11882 296.7
[M+NH4]+ 865.15992 299.9
[M+K]+ 886.08926 298.5
[M+H-H2O]+ 830.12336 277.6
[M+HCOO]- 892.12430 299.8
[M+CH3COO]- 906.13995 301.7
[M+Na-2H]- 868.10077 325.8
[M]+ 847.12555 340.1
[M]- 847.12665 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.