CID 135853658

69121-14-8

Structural Information

Molecular Formula
C32H23N7O10S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=CC(=C(C=C2)O)N=NC3=C(C(=C(C=C3)O)N=NC4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)O)C(=O)O)O
InChI
InChI=1S/C32H23N7O10S/c40-26-11-8-19(15-23(26)32(45)46)33-31(44)17-4-6-18(7-5-17)34-39-29-28(42)13-10-24(30(29)43)37-38-25-16-21(9-12-27(25)41)36-35-20-2-1-3-22(14-20)50(47,48)49/h1-16,40-43H,(H,33,44)(H,45,46)(H,47,48,49)
InChIKey
FGSBUUKGLHGHTD-UHFFFAOYSA-N
Compound name
5-[[4-[[2,6-dihydroxy-3-[[2-hydroxy-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzoyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

697.1227 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.12998 262.0
[M+Na]+ 720.11192 271.2
[M-H]- 696.11542 264.6
[M+NH4]+ 715.15652 267.3
[M+K]+ 736.08586 262.8
[M+H-H2O]+ 680.11996 243.3
[M+HCOO]- 742.12090 268.2
[M+CH3COO]- 756.13655 271.2
[M+Na-2H]- 718.09737 292.8
[M]+ 697.12215 301.1
[M]- 697.12325 301.1
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.