CID 103181

65104-29-2

Structural Information

Molecular Formula
C26H20N6O7S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O
InChI
InChI=1S/C26H20N6O7S/c33-24-13-12-21(15-23(24)25(34)35)32-30-19-10-6-17(7-11-19)28-26(36)27-16-4-8-18(9-5-16)29-31-20-2-1-3-22(14-20)40(37,38)39/h1-15,33H,(H,34,35)(H2,27,28,36)(H,37,38,39)
InChIKey
ICMQGTVSMIBIDB-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[4-[[4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1114 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.11868 224.1
[M+Na]+ 583.10062 226.4
[M-H]- 559.10412 237.2
[M+NH4]+ 578.14522 225.8
[M+K]+ 599.07456 224.0
[M+H-H2O]+ 543.10866 211.2
[M+HCOO]- 605.10960 247.0
[M+CH3COO]- 619.12525 264.1
[M+Na-2H]- 581.08607 231.3
[M]+ 560.11085 226.8
[M]- 560.11195 226.8
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.