CID 136775157

Dtxsid001373705

Structural Information

Molecular Formula
C30H26N6O8S2
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)N)S(=O)(=O)O)OC)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C30H26N6O8S2/c1-17-12-25(26(44-2)16-24(17)34-33-23-11-8-19(31)15-27(23)45(38,39)40)35-36-29-28(46(41,42)43)14-18-13-21(9-10-22(18)30(29)37)32-20-6-4-3-5-7-20/h3-16,32,37H,31H2,1-2H3,(H,38,39,40)(H,41,42,43)
InChIKey
PQSSSKLYXUPAAZ-UHFFFAOYSA-N
Compound name
3-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-7-anilino-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.12537 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.13265 246.4
[M+Na]+ 685.11459 249.9
[M-H]- 661.11809 258.1
[M+NH4]+ 680.15919 245.1
[M+K]+ 701.08853 246.4
[M+H-H2O]+ 645.12263 233.7
[M+HCOO]- 707.12357 261.3
[M+CH3COO]- 721.13922 283.3
[M+Na-2H]- 683.10004 283.0
[M]+ 662.12482 252.2
[M]- 662.12592 252.2
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.