5beta-pregnane-11beta,21-diol-3,20-dione (C21H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4C(=O)CO)C)O

InChI

InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16?,17+,19-,20+,21+/m1/s1

InChIKey

CTTOFMJLOGMZRN-MGXYISIMSA-N

Compound name

(5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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	186.0
[M+Na]+	371.219288	189.8
[M-H]-	347.222794	187.2
[M+NH4]+	366.263893	206.4
[M+K]+	387.193228	184.3
[M+H-H2O]+	331.227330	181.0
[M+HCOO]-	393.228271	191.3
[M+CH3COO]-	407.243921	211.5
[M+Na-2H]-	369.204736	183.6
[M]+	348.22952142	178.2
[M]-	348.23061858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.237346

186.0

[M+Na]+

371.219288

189.8

[M-H]-

347.222794

187.2

[M+NH4]+

366.263893

206.4

[M+K]+

387.193228

184.3

[M+H-H2O]+

331.227330

181.0

[M+HCOO]-

393.228271

191.3

[M+CH3COO]-

407.243921

211.5

[M+Na-2H]-

369.204736

183.6

[M]+

348.22952142

178.2

[M]-

348.23061858

178.2

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

5beta-pregnane-11beta,21-diol-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe