CID 174068

64791-32-8

Structural Information

Molecular Formula
C30H21N7O7S
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)N=NC4=C(C=C5C=CC(=CC5=C4O)N)S(=O)(=O)O)N=NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C30H21N7O7S/c31-17-4-1-16-11-26(45(42,43)44)27(28(39)21(16)12-17)37-36-20-7-9-23-24(14-20)33-29(32-23)15-2-5-18(6-3-15)34-35-19-8-10-25(38)22(13-19)30(40)41/h1-14,38-39H,31H2,(H,32,33)(H,40,41)(H,42,43,44)
InChIKey
AIVDDJODNSXSPV-UHFFFAOYSA-N
Compound name
5-[[4-[6-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.1223 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.12958 234.7
[M+Na]+ 646.11152 240.7
[M-H]- 622.11502 246.2
[M+NH4]+ 641.15612 234.6
[M+K]+ 662.08546 236.9
[M+H-H2O]+ 606.11956 224.0
[M+HCOO]- 668.12050 251.3
[M+CH3COO]- 682.13615 240.2
[M+Na-2H]- 644.09697 258.1
[M]+ 623.12175 276.8
[M]- 623.12285 276.8
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.