PubChemLite - Pregnenediol (C21H34O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

InChI

InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

QAAQQTDJEXMIMF-YZXCLFAISA-N

Compound name

(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	319.26318	181.2
[M+Na]+	341.24512	189.2
[M+NH4]+	336.28972	193.6
[M+K]+	357.21906	180.4
[M-H]-	317.24862	183.3
[M+Na-2H]-	339.23057	182.5
[M]+	318.25535	183.1
[M]-	318.25645	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.26318

181.2

[M+Na]+

341.24512

189.2

[M+NH4]+

336.28972

193.6

[M+K]+

357.21906

180.4

[M-H]-

317.24862

183.3

[M+Na-2H]-

339.23057

182.5

[M]+

318.25535

183.1

[M]-

318.25645

183.1

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

Pregnenediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe