CID 537186

16-pregnenolone

Structural Information

Molecular Formula
C21H32O2
SMILES
CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
InChI
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3
InChIKey
SFXPZLCQRZASKK-UHFFFAOYSA-N
Compound name
1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

150
Patents

316.24023 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 180.8
[M+Na]+ 339.22945 185.1
[M-H]- 315.23295 183.5
[M+NH4]+ 334.27405 203.2
[M+K]+ 355.20339 179.3
[M+H-H2O]+ 299.23749 174.7
[M+HCOO]- 361.23843 188.7
[M+CH3COO]- 375.25408 189.1
[M+Na-2H]- 337.21490 179.3
[M]+ 316.23968 173.2
[M]- 316.24078 173.2
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