CID 105325

2-naphthalenesulfonic acid, 7-[[2-hydroxy-5-[(4-hydroxyphenyl)sulfonyl]phenyl]methyl]-

Structural Information

Molecular Formula
C23H18O7S2
SMILES
C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)CC3=C(C=CC(=C3)S(=O)(=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C23H18O7S2/c24-19-4-7-20(8-5-19)31(26,27)21-9-10-23(25)18(14-21)12-15-1-2-16-3-6-22(32(28,29)30)13-17(16)11-15/h1-11,13-14,24-25H,12H2,(H,28,29,30)
InChIKey
PZNUDBAENICMJW-UHFFFAOYSA-N
Compound name
7-[[2-hydroxy-5-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.0494 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.05668 205.7
[M+Na]+ 493.03862 213.1
[M-H]- 469.04212 211.8
[M+NH4]+ 488.08322 212.5
[M+K]+ 509.01256 206.4
[M+H-H2O]+ 453.04666 197.8
[M+HCOO]- 515.04760 212.2
[M+CH3COO]- 529.06325 223.2
[M+Na-2H]- 491.02407 211.1
[M]+ 470.04885 209.6
[M]- 470.04995 209.6
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.