CID 54690976

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

Structural Information

Molecular Formula
C30H31NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)NC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C30H31NO4S/c1-21(2)24-16-9-10-17-26(24)36-28-25(32)20-30(35-29(28)34,22-12-5-3-6-13-22)19-11-18-27(33)31-23-14-7-4-8-15-23/h3-10,12-17,21,32H,11,18-20H2,1-2H3,(H,31,33)
InChIKey
VXTWNVVHLKZSIF-UHFFFAOYSA-N
Compound name
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.1974 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.20468 223.6
[M+Na]+ 524.18662 226.5
[M-H]- 500.19012 233.9
[M+NH4]+ 519.23122 229.3
[M+K]+ 540.16056 221.4
[M+H-H2O]+ 484.19466 212.6
[M+HCOO]- 546.19560 235.0
[M+CH3COO]- 560.21125 240.6
[M+Na-2H]- 522.17207 221.8
[M]+ 501.19685 225.0
[M]- 501.19795 225.0
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.