CID 80399

Disodium 4,4'-[1,3-phenylenebis[azo(4,6-diamino-3,1-phenylene)azo]]bis(benzenesulphonate)

Structural Information

Molecular Formula
C30H26N12O6S2
SMILES
C1=CC(=CC(=C1)N=NC2=C(C=C(C(=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O)N)N)N=NC4=C(C=C(C(=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)N)N
InChI
InChI=1S/C30H26N12O6S2/c31-23-13-25(33)29(15-27(23)39-35-17-4-8-21(9-5-17)49(43,44)45)41-37-19-2-1-3-20(12-19)38-42-30-16-28(24(32)14-26(30)34)40-36-18-6-10-22(11-7-18)50(46,47)48/h1-16H,31-34H2,(H,43,44,45)(H,46,47,48)
InChIKey
VQTOPLCPNHCQCO-UHFFFAOYSA-N
Compound name
4-[[2,4-diamino-5-[[3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

649
Patents

714.154 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.16128 274.2
[M+Na]+ 737.14322 284.8
[M-H]- 713.14672 276.3
[M+NH4]+ 732.18782 280.5
[M+K]+ 753.11716 280.0
[M+H-H2O]+ 697.15126 257.3
[M+HCOO]- 759.15220 280.8
[M+CH3COO]- 773.16785 283.2
[M+Na-2H]- 735.12867 309.5
[M]+ 714.15345 321.9
[M]- 714.15455 321.9
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.