CID 135853544

67990-23-2

Structural Information

Molecular Formula
C29H22N8O10S2
SMILES
C1=CC(=CC=C1N)N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H22N8O10S2/c30-15-1-3-16(4-2-15)33-36-26-22(48(42,43)44)11-14-12-23(49(45,46)47)27(28(39)24(14)25(26)31)37-34-18-7-5-17(6-8-18)32-35-19-9-10-21(38)20(13-19)29(40)41/h1-13,38-39H,30-31H2,(H,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
OIIFXHVXRBROOM-UHFFFAOYSA-N
Compound name
5-[[4-[[8-amino-7-[(4-aminophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.09 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.09728 262.6
[M+Na]+ 729.07922 273.0
[M-H]- 705.08272 265.0
[M+NH4]+ 724.12382 268.5
[M+K]+ 745.05316 265.4
[M+H-H2O]+ 689.08726 246.6
[M+HCOO]- 751.08820 269.3
[M+CH3COO]- 765.10385 272.2
[M+Na-2H]- 727.06467 293.1
[M]+ 706.08945 303.9
[M]- 706.09055 303.9
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.