21-hydroxy-20-methylpregna-1,4-dien-3-one (C22H32O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O2/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/h8,10,12,14,17-20,23H,4-7,9,11,13H2,1-3H3/t14?,17-,18+,19-,20-,21-,22+/m0/s1

InChIKey

FRCNDHZJYALSFS-ZRFCQXGJSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	329.247506	183.8
[M+Na]+	351.229448	188.7
[M-H]-	327.232954	186.9
[M+NH4]+	346.274053	205.9
[M+K]+	367.203388	182.6
[M+H-H2O]+	311.237490	177.5
[M+HCOO]-	373.238431	192.9
[M+CH3COO]-	387.254081	192.3
[M+Na-2H]-	349.214896	182.9
[M]+	328.23968142	178.1
[M]-	328.24077858	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.247506

183.8

[M+Na]+

351.229448

188.7

[M-H]-

327.232954

186.9

[M+NH4]+

346.274053

205.9

[M+K]+

367.203388

182.6

[M+H-H2O]+

311.237490

177.5

[M+HCOO]-

373.238431

192.9

[M+CH3COO]-

387.254081

192.3

[M+Na-2H]-

349.214896

182.9

[M]+

328.23968142

178.1

[M]-

328.24077858

178.1

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

21-hydroxy-20-methylpregna-1,4-dien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe