PubChemLite - 4062-46-8 (C22H34O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC(=O)C)C)C

InChI

InChI=1S/C22H34O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h13,15,17-20H,5-12H2,1-4H3/t13-,15-,17-,18-,19-,20-,21-,22-/m0/s1

InChIKey

ZWCXCOXAEJHAHA-FVFBOZGUSA-N

Compound name

[(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	347.25808	186.8
[M+Na]+	369.24002	191.1
[M-H]-	345.24352	190.6
[M+NH4]+	364.28462	208.8
[M+K]+	385.21396	186.2
[M+H-H2O]+	329.24806	180.8
[M+HCOO]-	391.24900	194.6
[M+CH3COO]-	405.26465	216.1
[M+Na-2H]-	367.22547	184.1
[M]+	346.25025	181.0
[M]-	346.25135	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.25808

186.8

[M+Na]+

369.24002

191.1

[M-H]-

345.24352

190.6

[M+NH4]+

364.28462

208.8

[M+K]+

385.21396

186.2

[M+H-H2O]+

329.24806

180.8

[M+HCOO]-

391.24900

194.6

[M+CH3COO]-

405.26465

216.1

[M+Na-2H]-

367.22547

184.1

[M]+

346.25025

181.0

[M]-

346.25135

181.0

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

4062-46-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe