CID 92566

56918-92-4

Structural Information

Molecular Formula
C33H27N9O7S
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C33H27N9O7S/c1-18-16-27(41-38-23-10-13-25(14-11-23)50(47,48)49)30(35)31(29(18)34)42-39-22-8-6-20(7-9-22)36-32(44)19-2-4-21(5-3-19)37-40-24-12-15-28(43)26(17-24)33(45)46/h2-17,43H,34-35H2,1H3,(H,36,44)(H,45,46)(H,47,48,49)
InChIKey
DJMAQCZODPUFBF-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.1754 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.18268 266.7
[M+Na]+ 716.16462 276.2
[M-H]- 692.16812 269.3
[M+NH4]+ 711.20922 272.5
[M+K]+ 732.13856 269.3
[M+H-H2O]+ 676.17266 247.9
[M+HCOO]- 738.17360 273.1
[M+CH3COO]- 752.18925 275.9
[M+Na-2H]- 714.15007 301.0
[M]+ 693.17485 311.3
[M]- 693.17595 311.3
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.