(20s)-17,20,21-trihydroxypregn-4-en-3-one (C21H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C

InChI

InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-18,22,24-25H,3-10,12H2,1-2H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1

InChIKey

XNFSGLNHLVHCFT-MQWPULPWSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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]+	349.237346	187.3
[M+Na]+	371.219288	191.8
[M-H]-	347.222794	187.5
[M+NH4]+	366.263893	208.9
[M+K]+	387.193228	186.0
[M+H-H2O]+	331.227330	182.4
[M+HCOO]-	393.228271	192.4
[M+CH3COO]-	407.243921	208.0
[M+Na-2H]-	369.204736	187.2
[M]+	348.22952142	180.1
[M]-	348.23061858	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.237346

187.3

[M+Na]+

371.219288

191.8

[M-H]-

347.222794

187.5

[M+NH4]+

366.263893

208.9

[M+K]+

387.193228

186.0

[M+H-H2O]+

331.227330

182.4

[M+HCOO]-

393.228271

192.4

[M+CH3COO]-

407.243921

208.0

[M+Na-2H]-

369.204736

187.2

[M]+

348.22952142

180.1

[M]-

348.23061858

180.1

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

(20s)-17,20,21-trihydroxypregn-4-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe