CID 54690979

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

Structural Information

Molecular Formula
C31H33NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCCC(=O)NC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C31H33NO4S/c1-22(2)25-17-9-10-18-27(25)37-29-26(33)21-31(36-30(29)35,23-13-5-3-6-14-23)20-12-11-19-28(34)32-24-15-7-4-8-16-24/h3-10,13-18,22,33H,11-12,19-21H2,1-2H3,(H,32,34)
InChIKey
MOBMLKPKWMCODN-UHFFFAOYSA-N
Compound name
5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.213 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.22028 227.6
[M+Na]+ 538.20222 230.1
[M-H]- 514.20572 237.8
[M+NH4]+ 533.24682 232.7
[M+K]+ 554.17616 224.8
[M+H-H2O]+ 498.21026 216.4
[M+HCOO]- 560.21120 238.7
[M+CH3COO]- 574.22685 243.4
[M+Na-2H]- 536.18767 225.4
[M]+ 515.21245 229.3
[M]- 515.21355 229.3
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.