CID 54681258

Bdbm2507

Structural Information

Molecular Formula
C23H30O3S
SMILES
CC(C)(C)CC(C1=C(C=C(OC1=O)C2=CC=CC=C2)O)SC3CCCCC3
InChI
InChI=1S/C23H30O3S/c1-23(2,3)15-20(27-17-12-8-5-9-13-17)21-18(24)14-19(26-22(21)25)16-10-6-4-7-11-16/h4,6-7,10-11,14,17,20,24H,5,8-9,12-13,15H2,1-3H3
InChIKey
XOMLSGLFNOYRSP-UHFFFAOYSA-N
Compound name
3-(1-cyclohexylsulfanyl-3,3-dimethylbutyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

386.19156 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19884 193.2
[M+Na]+ 409.18078 196.9
[M-H]- 385.18428 201.1
[M+NH4]+ 404.22538 203.0
[M+K]+ 425.15472 192.8
[M+H-H2O]+ 369.18882 184.8
[M+HCOO]- 431.18976 202.7
[M+CH3COO]- 445.20541 216.6
[M+Na-2H]- 407.16623 191.9
[M]+ 386.19101 193.1
[M]- 386.19211 193.1
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