CID 135422248

6949-14-0

Structural Information

Molecular Formula
C34H25N9O10S3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=CC4=C(C(=C(C=C43)S(=O)(=O)O)N=NC5=CC=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)O)N
InChI
InChI=1S/C34H25N9O10S3/c35-30-18-17-28-29(32(30)42-40-22-5-1-20(2-6-22)36-38-24-9-13-26(14-10-24)54(45,46)47)19-31(56(51,52)53)33(34(28)44)43-41-23-7-3-21(4-8-23)37-39-25-11-15-27(16-12-25)55(48,49)50/h1-19,44H,35H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
DZZMINULTARPQP-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3,8-bis[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.0886 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.09588 283.4
[M+Na]+ 838.07782 296.3
[M-H]- 814.08132 287.5
[M+NH4]+ 833.12242 290.4
[M+K]+ 854.05176 286.0
[M+H-H2O]+ 798.08586 267.6
[M+HCOO]- 860.08680 290.8
[M+CH3COO]- 874.10245 293.0
[M+Na-2H]- 836.06327 312.2
[M]+ 815.08805 330.1
[M]- 815.08915 330.1
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.