PubChemLite - 7-ketopregnenolone (C21H30O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

7-ketopregnenolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe