CID 3045292

91996-52-0

Structural Information

Molecular Formula
C30H22N6O8S
SMILES
C1=CC=C(C(=C1)NC(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)N=NC4=C(C=C5C=CC(=CC5=C4O)N)S(=O)(=O)O
InChI
InChI=1S/C30H22N6O8S/c31-18-8-5-17-13-26(45(42,43)44)27(28(38)21(17)14-18)36-35-24-4-2-1-3-23(24)32-29(39)16-6-9-19(10-7-16)33-34-20-11-12-25(37)22(15-20)30(40)41/h1-15,37-38H,31H2,(H,32,39)(H,40,41)(H,42,43,44)
InChIKey
QWFLQTXMKKQWJI-UHFFFAOYSA-N
Compound name
5-[[4-[[2-[(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 237.4
[M+Na]+ 649.11122 239.8
[M-H]- 625.11472 249.4
[M+NH4]+ 644.15582 236.4
[M+K]+ 665.08516 238.4
[M+H-H2O]+ 609.11926 224.6
[M+HCOO]- 671.12020 256.0
[M+CH3COO]- 685.13585 278.8
[M+Na-2H]- 647.09667 275.7
[M]+ 626.12145 285.5
[M]- 626.12255 285.5
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.