CID 54713204

N-[5-tert-butyl-4-[(4-hydroxy-2-isopropyl-6-oxo-2-phenethyl-3h-pyran-5-yl)sulfanyl]-2-methyl-phenyl]acetamide

Structural Information

Molecular Formula
C29H37NO4S
SMILES
CC1=CC(=C(C=C1NC(=O)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C(C)C)O
InChI
InChI=1S/C29H37NO4S/c1-18(2)29(14-13-21-11-9-8-10-12-21)17-24(32)26(27(33)34-29)35-25-15-19(3)23(30-20(4)31)16-22(25)28(5,6)7/h8-12,15-16,18,32H,13-14,17H2,1-7H3,(H,30,31)
InChIKey
LOXDCESTIWQSTL-UHFFFAOYSA-N
Compound name
N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.24432 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.25160 221.4
[M+Na]+ 518.23354 225.4
[M-H]- 494.23704 229.5
[M+NH4]+ 513.27814 228.8
[M+K]+ 534.20748 221.7
[M+H-H2O]+ 478.24158 212.8
[M+HCOO]- 540.24252 230.3
[M+CH3COO]- 554.25817 244.1
[M+Na-2H]- 516.21899 218.1
[M]+ 495.24377 225.7
[M]- 495.24487 225.7
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.