CID 103063

65036-45-5

Structural Information

Molecular Formula
C30H23N5O6S
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)C5=CC=C(C=C5)N)S(=O)(=O)O
InChI
InChI=1S/C30H23N5O6S/c31-21-8-6-19(7-9-21)30(38)33-24-14-15-25-20(16-24)17-26(42(39,40)41)27(28(25)36)35-34-23-12-10-22(11-13-23)32-29(37)18-4-2-1-3-5-18/h1-17,36H,31H2,(H,32,37)(H,33,38)(H,39,40,41)
InChIKey
ACHGBLJNMHWFPC-UHFFFAOYSA-N
Compound name
7-[(4-aminobenzoyl)amino]-3-[(4-benzamidophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.1369 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.14418 229.8
[M+Na]+ 604.12612 232.7
[M-H]- 580.12962 241.6
[M+NH4]+ 599.17072 231.1
[M+K]+ 620.10006 228.8
[M+H-H2O]+ 564.13416 217.6
[M+HCOO]- 626.13510 247.6
[M+CH3COO]- 640.15075 266.1
[M+Na-2H]- 602.11157 235.9
[M]+ 581.13635 230.8
[M]- 581.13745 230.8
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.