PubChemLite - 20beta-dhb (C21H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4[C@@H](CO)O)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/h9,14-19,22,24-25H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21-/m0/s1

InChIKey

DCMCEXCRUWBAFV-LDGASQGZSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17S)-17-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-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]+	349.23735	186.4
[M+Na]+	371.21929	190.5
[M-H]-	347.22279	186.7
[M+NH4]+	366.26389	206.3
[M+K]+	387.19323	184.8
[M+H-H2O]+	331.22733	181.6
[M+HCOO]-	393.22827	191.5
[M+CH3COO]-	407.24392	209.6
[M+Na-2H]-	369.20474	184.6
[M]+	348.22952	179.1
[M]-	348.23062	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

186.4

[M+Na]+

371.21929

190.5

[M-H]-

347.22279

186.7

[M+NH4]+

366.26389

206.3

[M+K]+

387.19323

184.8

[M+H-H2O]+

331.22733

181.6

[M+HCOO]-

393.22827

191.5

[M+CH3COO]-

407.24392

209.6

[M+Na-2H]-

369.20474

184.6

[M]+

348.22952

179.1

[M]-

348.23062

179.1

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

20beta-dhb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe