CID 3021082

Trisodium 2,4-bis((2,4-diamino-5-((3-sulphonatophenyl)azo)phenyl)azo)benzenesulphonate

Structural Information

Molecular Formula
C30H26N12O9S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=CC(=C(C=C2N)N)N=NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4=C(C=C(C(=C4)N=NC5=CC(=CC=C5)S(=O)(=O)O)N)N
InChI
InChI=1S/C30H26N12O9S3/c31-21-12-22(32)26(14-25(21)38-35-16-3-1-5-19(9-16)52(43,44)45)40-37-18-7-8-30(54(49,50)51)29(11-18)42-41-28-15-27(23(33)13-24(28)34)39-36-17-4-2-6-20(10-17)53(46,47)48/h1-15H,31-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
LLUVTVMDWWOZPO-UHFFFAOYSA-N
Compound name
2,4-bis[[2,4-diamino-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.1108 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.11808 285.5
[M+Na]+ 817.10002 296.9
[M-H]- 793.10352 289.0
[M+NH4]+ 812.14462 292.2
[M+K]+ 833.07396 290.6
[M+H-H2O]+ 777.10806 270.0
[M+HCOO]- 839.10900 292.3
[M+CH3COO]- 853.12465 294.3
[M+Na-2H]- 815.08547 319.3
[M]+ 794.11025 332.7
[M]- 794.11135 332.7
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.