CID 177843233

Dtxsid901369630

Structural Information

Molecular Formula
C34H48N2O6S
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)NC1=C(C=CC(=C1)CO)OC2=CC(=C(C3=CC=CC=C32)O)C(=O)N
InChI
InChI=1S/C34H48N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-43(40,41)36-30-23-26(25-37)20-21-31(30)42-32-24-29(34(35)39)33(38)28-19-16-15-18-27(28)32/h15-16,18-21,23-24,36-38H,2-14,17,22,25H2,1H3,(H2,35,39)
InChIKey
FBAOUTLSXJGDKO-UHFFFAOYSA-N
Compound name
4-[2-(hexadecylsulfonylamino)-4-(hydroxymethyl)phenoxy]-1-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

612.3233 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33058 249.8
[M+Na]+ 635.31252 249.1
[M-H]- 611.31602 250.9
[M+NH4]+ 630.35712 250.5
[M+K]+ 651.28646 242.2
[M+H-H2O]+ 595.32056 238.9
[M+HCOO]- 657.32150 258.9
[M+CH3COO]- 671.33715 265.0
[M+Na-2H]- 633.29797 246.6
[M]+ 612.32275 257.3
[M]- 612.32385 257.3
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.