CID 165530

6771-94-4

Structural Information

Molecular Formula
C31H23N5O9S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)O)C(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C31H23N5O9S/c32-19-5-1-16(2-6-19)29(39)33-21-9-11-23-18(13-21)14-26(46(43,44)45)27(28(23)38)36-35-20-7-3-17(4-8-20)30(40)34-22-10-12-25(37)24(15-22)31(41)42/h1-15,37-38H,32H2,(H,33,39)(H,34,40)(H,41,42)(H,43,44,45)
InChIKey
KQNNLLCGUMZUPG-UHFFFAOYSA-N
Compound name
5-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.12164 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.12892 245.7
[M+Na]+ 664.11086 255.1
[M-H]- 640.11436 248.1
[M+NH4]+ 659.15546 251.1
[M+K]+ 680.08480 246.6
[M+H-H2O]+ 624.11890 227.6
[M+HCOO]- 686.11984 252.4
[M+CH3COO]- 700.13549 276.5
[M+Na-2H]- 662.09631 274.1
[M]+ 641.12109 284.3
[M]- 641.12219 284.3
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.