CID 54690973

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

Structural Information

Molecular Formula
C31H33NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)N(C)C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C31H33NO4S/c1-22(2)25-17-10-11-18-27(25)37-29-26(33)21-31(36-30(29)35,23-13-6-4-7-14-23)20-12-19-28(34)32(3)24-15-8-5-9-16-24/h4-11,13-18,22,33H,12,19-21H2,1-3H3
InChIKey
CTMMTZPQWXEITI-UHFFFAOYSA-N
Compound name
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.213 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.22028 227.9
[M+Na]+ 538.20222 230.4
[M-H]- 514.20572 239.4
[M+NH4]+ 533.24682 233.5
[M+K]+ 554.17616 226.6
[M+H-H2O]+ 498.21026 216.6
[M+HCOO]- 560.21120 239.3
[M+CH3COO]- 574.22685 246.4
[M+Na-2H]- 536.18767 224.9
[M]+ 515.21245 230.7
[M]- 515.21355 230.7
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.