PubChemLite - 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]+	329.24751	183.8
[M+Na]+	351.22945	188.7
[M-H]-	327.23295	186.9
[M+NH4]+	346.27405	205.9
[M+K]+	367.20339	182.6
[M+H-H2O]+	311.23749	177.5
[M+HCOO]-	373.23843	192.9
[M+CH3COO]-	387.25408	192.3
[M+Na-2H]-	349.21490	182.9
[M]+	328.23968	178.1
[M]-	328.24078	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.24751

183.8

[M+Na]+

351.22945

188.7

[M-H]-

327.23295

186.9

[M+NH4]+

346.27405

205.9

[M+K]+

367.20339

182.6

[M+H-H2O]+

311.23749

177.5

[M+HCOO]-

373.23843

192.9

[M+CH3COO]-

387.25408

192.3

[M+Na-2H]-

349.21490

182.9

[M]+

328.23968

178.1

[M]-

328.24078

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

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