CID 54690971

N-benzyl-4-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-2-phenyl-3h-pyran-2-yl]-n-methyl-butanamide

Structural Information

Molecular Formula
C32H35NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)N(C)CC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C32H35NO4S/c1-23(2)26-17-10-11-18-28(26)38-30-27(34)21-32(37-31(30)36,25-15-8-5-9-16-25)20-12-19-29(35)33(3)22-24-13-6-4-7-14-24/h4-11,13-18,23,34H,12,19-22H2,1-3H3
InChIKey
OXNNTLDOISHBSQ-UHFFFAOYSA-N
Compound name
N-benzyl-4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2287 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.23598 232.0
[M+Na]+ 552.21792 234.0
[M-H]- 528.22142 243.3
[M+NH4]+ 547.26252 237.0
[M+K]+ 568.19186 230.1
[M+H-H2O]+ 512.22596 220.5
[M+HCOO]- 574.22690 243.1
[M+CH3COO]- 588.24255 249.2
[M+Na-2H]- 550.20337 228.6
[M]+ 529.22815 235.1
[M]- 529.22925 235.1
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.