CID 5468229

Nsc666379

Structural Information

Molecular Formula
C24H19N3O11S3
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)NS(=O)(=O)C3=C4C=CC(=C(C4=NC=C3)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H19N3O11S3/c25-15-5-3-13(20(11-15)40(33,34)35)1-2-14-4-6-16(12-21(14)41(36,37)38)27-39(31,32)19-9-10-26-22-17(19)7-8-18(23(22)28)24(29)30/h1-12,27-28H,25H2,(H,29,30)(H,33,34,35)(H,36,37,38)/b2-1+
InChIKey
BOXNQLAIPNGWEP-OWOJBTEDSA-N
Compound name
4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.0182 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.02548 230.1
[M+Na]+ 644.00742 231.8
[M-H]- 620.01092 230.1
[M+NH4]+ 639.05202 226.4
[M+K]+ 659.98136 225.4
[M+H-H2O]+ 604.01546 222.0
[M+HCOO]- 666.01640 227.8
[M+CH3COO]- 680.03205 252.0
[M+Na-2H]- 641.99287 242.0
[M]+ 621.01765 231.6
[M]- 621.01875 231.6
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.