CID 116667

64743-15-3

Structural Information

Molecular Formula
C34H30N8O6S
SMILES
CC1=CC(=C(C(=C1N)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)C)C)N)N=NC5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C34H30N8O6S/c1-18-14-21(4-11-27(18)39-38-24-8-13-30(43)26(17-24)34(44)45)22-5-12-28(19(2)15-22)40-42-33-31(35)20(3)16-29(32(33)36)41-37-23-6-9-25(10-7-23)49(46,47)48/h4-17,43H,35-36H2,1-3H3,(H,44,45)(H,46,47,48)
InChIKey
YQEAEYLNUSYYOR-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

678.2009 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.20818 266.3
[M+Na]+ 701.19012 277.6
[M-H]- 677.19362 269.0
[M+NH4]+ 696.23472 272.6
[M+K]+ 717.16406 268.6
[M+H-H2O]+ 661.19816 247.9
[M+HCOO]- 723.19910 273.3
[M+CH3COO]- 737.21475 301.0
[M+Na-2H]- 699.17557 299.8
[M]+ 678.20035 310.3
[M]- 678.20145 310.3
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.