CID 135484942

Nsc677929

Structural Information

Molecular Formula
C25H17N3O8S
SMILES
C1=CC(=CC(=C1)C(=O)O)/C=C/C2=C(C=C(C=C2)N=NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C25H17N3O8S/c29-23-20(13-21(37(34,35)36)18-5-2-10-26-22(18)23)28-27-17-9-8-15(19(12-17)25(32)33)7-6-14-3-1-4-16(11-14)24(30)31/h1-13,29H,(H,30,31)(H,32,33)(H,34,35,36)/b7-6+,28-27?
InChIKey
NIORQMNYVFHGAS-SUFYHCAASA-N
Compound name
2-[(E)-2-(3-carboxyphenyl)ethenyl]-5-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0736 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.08088 216.4
[M+Na]+ 542.06282 221.7
[M-H]- 518.06632 223.1
[M+NH4]+ 537.10742 219.1
[M+K]+ 558.03676 217.3
[M+H-H2O]+ 502.07086 206.1
[M+HCOO]- 564.07180 229.0
[M+CH3COO]- 578.08745 243.3
[M+Na-2H]- 540.04827 220.2
[M]+ 519.07305 220.4
[M]- 519.07415 220.4
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.