CID 3264544

Cyclopregnol

Structural Information

Molecular Formula
C21H32O2
SMILES
CC(=O)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)O)C
InChI
InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3
InChIKey
UGIARLNNAPRCPF-UHFFFAOYSA-N
Compound name
1-(8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

316.24023 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.247506 179.6
[M+Na]+ 339.229448 187.0
[M-H]- 315.232954 184.7
[M+NH4]+ 334.274053 201.0
[M+K]+ 355.203388 181.3
[M+H-H2O]+ 299.237490 176.1
[M+HCOO]- 361.238431 186.6
[M+CH3COO]- 375.254081 188.5
[M+Na-2H]- 337.214896 178.0
[M]+ 316.23968142 177.6
[M]- 316.24077858 177.6
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

patents stripe