CID 6455922

Naphthalenesulfonic acid, ((hydroxy((4-hydroxy-3-methylphenyl)sulfonyl)methylphenyl)methyl)-

Structural Information

Molecular Formula
C25H22O7S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)C2=C(C=CC(=C2C)CC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)O)O)O
InChI
InChI=1S/C25H22O7S2/c1-15-13-20(10-12-22(15)26)33(28,29)24-16(2)18(9-11-23(24)27)14-19-8-7-17-5-3-4-6-21(17)25(19)34(30,31)32/h3-13,26-27H,14H2,1-2H3,(H,30,31,32)
InChIKey
WLZGKIZVFKZIIZ-UHFFFAOYSA-N
Compound name
2-[[4-hydroxy-3-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenyl]methyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.0807 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.08798 213.4
[M+Na]+ 521.06992 221.1
[M-H]- 497.07342 219.7
[M+NH4]+ 516.11452 219.5
[M+K]+ 537.04386 214.4
[M+H-H2O]+ 481.07796 205.3
[M+HCOO]- 543.07890 218.9
[M+CH3COO]- 557.09455 231.5
[M+Na-2H]- 519.05537 216.8
[M]+ 498.08015 218.7
[M]- 498.08125 218.7
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.