CID 134972

7-ketopregnenolone

Structural Information

Molecular Formula
C21H30O3
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C21H30O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-17,19,23H,4-10H2,1-3H3/t14-,15+,16-,17-,19-,20-,21+/m0/s1
InChIKey
WNHLZNUVEVVTSY-GVQHXQKQSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

330.21948 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 181.4
[M+Na]+ 353.20870 186.7
[M-H]- 329.21220 184.5
[M+NH4]+ 348.25330 203.4
[M+K]+ 369.18264 181.1
[M+H-H2O]+ 313.21674 175.8
[M+HCOO]- 375.21768 189.6
[M+CH3COO]- 389.23333 211.1
[M+Na-2H]- 351.19415 179.9
[M]+ 330.21893 175.2
[M]- 330.22003 175.2
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