PubChemLite - 4-pregnen-20,21-diol-3-one (C21H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(CO)O)CCC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1

InChIKey

ZCFUAGVJMSGCHS-FYGMKCHKSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-(1,2-dihydroxyethyl)-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]+	333.24242	183.4
[M+Na]+	355.22436	190.9
[M+NH4]+	350.26896	194.9
[M+K]+	371.19830	182.5
[M-H]-	331.22786	184.7
[M+Na-2H]-	353.20981	184.2
[M]+	332.23459	184.8
[M]-	332.23569	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

183.4

[M+Na]+

355.22436

190.9

[M+NH4]+

350.26896

194.9

[M+K]+

371.19830

182.5

[M-H]-

331.22786

184.7

[M+Na-2H]-

353.20981

184.2

[M]+

332.23459

184.8

[M]-

332.23569

184.8

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

4-pregnen-20,21-diol-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe