CID 136086396

72379-62-5

Structural Information

Molecular Formula
C38H29N7O9S
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)N)S(=O)(=O)O)N=NC5=CC=C(C=C5)C(=O)NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C38H29N7O9S/c1-20-16-28(11-14-31(20)44-42-25-8-4-22(5-9-25)37(49)41-27-12-15-32(46)30(19-27)38(50)51)43-45-34-33(55(52,53)54)18-23-17-26(10-13-29(23)35(34)47)40-36(48)21-2-6-24(39)7-3-21/h2-19,46-47H,39H2,1H3,(H,40,48)(H,41,49)(H,50,51)(H,52,53,54)
InChIKey
XKJQKVXBKBCXIT-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]benzoyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.17474 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.18202 262.2
[M+Na]+ 782.16396 268.1
[M+NH4]+ 777.20856 267.4
[M+K]+ 798.13790 264.6
[M-H]- 758.16746 262.0
[M+Na-2H]- 780.14941 285.9
[M]+ 759.17419 265.9
[M]- 759.17529 265.9
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.