CID 106346

Benzoic acid, 2-hydroxy-5-[[(8-hydroxy-3,6-disulfo-1-naphthalenyl)amino]sulfonyl]-

Structural Information

Molecular Formula
C17H13NO12S3
SMILES
C1=CC(=C(C=C1S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)C(=O)O)O
InChI
InChI=1S/C17H13NO12S3/c19-14-2-1-9(5-12(14)17(21)22)31(23,24)18-13-6-10(32(25,26)27)3-8-4-11(33(28,29)30)7-15(20)16(8)13/h1-7,18-20H,(H,21,22)(H,25,26,27)(H,28,29,30)
InChIKey
SUPLBSNCTGFNKZ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.95996 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.96724 204.2
[M+Na]+ 541.94918 206.7
[M-H]- 517.95268 202.0
[M+NH4]+ 536.99378 205.6
[M+K]+ 557.92312 201.5
[M+H-H2O]+ 501.95722 197.7
[M+HCOO]- 563.95816 202.0
[M+CH3COO]- 577.97381 228.9
[M+Na-2H]- 539.93463 214.7
[M]+ 518.95941 207.3
[M]- 518.96051 207.3
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.