CID 135854043

Einecs 304-392-7

Structural Information

Molecular Formula
C34H27N9O11S3
SMILES
C1=CC=C(C=C1)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)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H27N9O11S3/c35-19-6-12-24(26(44)16-19)41-38-22-9-7-20(8-10-22)37-25-13-11-23(17-27(25)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-21-4-2-1-3-5-21/h1-17,37,44-45H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
QTVPGQKKCBCJOP-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(4-amino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.09924 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.10652 287.1
[M+Na]+ 856.08846 300.0
[M-H]- 832.09196 291.1
[M+NH4]+ 851.13306 294.1
[M+K]+ 872.06240 291.0
[M+H-H2O]+ 816.09650 271.7
[M+HCOO]- 878.09744 294.3
[M+CH3COO]- 892.11309 296.4
[M+Na-2H]- 854.07391 317.0
[M]+ 833.09869 332.6
[M]- 833.09979 332.6
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.