CID 54690981

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

Structural Information

Molecular Formula
C25H29NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCCC(=O)N)C3=CC=CC=C3)O
InChI
InChI=1S/C25H29NO4S/c1-17(2)19-12-6-7-13-21(19)31-23-20(27)16-25(30-24(23)29,15-9-8-14-22(26)28)18-10-4-3-5-11-18/h3-7,10-13,17,27H,8-9,14-16H2,1-2H3,(H2,26,28)
InChIKey
RLIQPWPZOIZTGR-UHFFFAOYSA-N
Compound name
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

439.18173 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.18901 207.2
[M+Na]+ 462.17095 211.0
[M-H]- 438.17445 214.6
[M+NH4]+ 457.21555 215.9
[M+K]+ 478.14489 206.6
[M+H-H2O]+ 422.17899 198.2
[M+HCOO]- 484.17993 218.4
[M+CH3COO]- 498.19558 230.1
[M+Na-2H]- 460.15640 204.5
[M]+ 439.18118 209.0
[M]- 439.18228 209.0
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.