PubChemLite - 21-hydroxy-20-methylpregn-4-en-3-one (C22H34O2)

Structural Information

Molecular Formula

SMILES

CC(CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C22H34O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12,14,17-20,23H,4-11,13H2,1-3H3/t14?,17-,18+,19-,20-,21-,22+/m0/s1

InChIKey

ZNWOYQVXPIEQRC-ZRFCQXGJSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	331.26318	185.2
[M+Na]+	353.24512	189.0
[M-H]-	329.24862	187.7
[M+NH4]+	348.28972	207.0
[M+K]+	369.21906	183.0
[M+H-H2O]+	313.25316	179.0
[M+HCOO]-	375.25410	192.7
[M+CH3COO]-	389.26975	193.1
[M+Na-2H]-	351.23057	183.2
[M]+	330.25535	178.0
[M]-	330.25645	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.26318

185.2

[M+Na]+

353.24512

189.0

[M-H]-

329.24862

187.7

[M+NH4]+

348.28972

207.0

[M+K]+

369.21906

183.0

[M+H-H2O]+

313.25316

179.0

[M+HCOO]-

375.25410

192.7

[M+CH3COO]-

389.26975

193.1

[M+Na-2H]-

351.23057

183.2

[M]+

330.25535

178.0

[M]-

330.25645

178.0

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

21-hydroxy-20-methylpregn-4-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe