CID 54681312

(+/-)-3-[2-cyclopropyl-1-[(phenylmethyl)thio]ethyl]-4-hydroxy-6-phenyl-2h-pyran-2-one

Structural Information

Molecular Formula
C23H22O3S
SMILES
C1CC1CC(C2=C(C=C(OC2=O)C3=CC=CC=C3)O)SCC4=CC=CC=C4
InChI
InChI=1S/C23H22O3S/c24-19-14-20(18-9-5-2-6-10-18)26-23(25)22(19)21(13-16-11-12-16)27-15-17-7-3-1-4-8-17/h1-10,14,16,21,24H,11-13,15H2
InChIKey
LXAMEVRKDQYJFB-UHFFFAOYSA-N
Compound name
3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

378.12897 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13625 179.1
[M+Na]+ 401.11819 187.0
[M-H]- 377.12169 191.2
[M+NH4]+ 396.16279 184.7
[M+K]+ 417.09213 182.3
[M+H-H2O]+ 361.12623 170.2
[M+HCOO]- 423.12717 195.4
[M+CH3COO]- 437.14282 189.2
[M+Na-2H]- 399.10364 180.7
[M]+ 378.12842 184.5
[M]- 378.12952 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe