CID 174528

85959-47-3

Structural Information

Molecular Formula
C30H22N6O8S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C30H22N6O8S/c31-18-4-1-17-13-26(45(42,43)44)27(28(38)23(17)14-18)36-34-21-9-7-19(8-10-21)32-29(39)16-2-5-20(6-3-16)33-35-22-11-12-25(37)24(15-22)30(40)41/h1-15,37-38H,31H2,(H,32,39)(H,40,41)(H,42,43,44)
InChIKey
ZUCKLHZBLNPEOT-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.122 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.12928 238.4
[M+Na]+ 649.11122 247.6
[M+NH4]+ 644.15582 239.9
[M+K]+ 665.08516 240.6
[M-H]- 625.11472 246.0
[M+Na-2H]- 647.09667 259.9
[M]+ 626.12145 241.7
[M]- 626.12255 241.7
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.