CID 54690977

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

Structural Information

Molecular Formula
C32H35NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCCC(=O)NCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C32H35NO4S/c1-23(2)26-17-9-10-18-28(26)38-30-27(34)21-32(37-31(30)36,25-15-7-4-8-16-25)20-12-11-19-29(35)33-22-24-13-5-3-6-14-24/h3-10,13-18,23,34H,11-12,19-22H2,1-2H3,(H,33,35)
InChIKey
HAMGVKBVCFVLCB-UHFFFAOYSA-N
Compound name
N-benzyl-5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2287 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.23598 231.7
[M+Na]+ 552.21792 233.6
[M-H]- 528.22142 241.6
[M+NH4]+ 547.26252 236.1
[M+K]+ 568.19186 228.2
[M+H-H2O]+ 512.22596 220.3
[M+HCOO]- 574.22690 242.3
[M+CH3COO]- 588.24255 246.2
[M+Na-2H]- 550.20337 228.9
[M]+ 529.22815 233.6
[M]- 529.22925 233.6
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.