PubChemLite - 28439-51-2 (C22H34O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@H]([C@@H]2[C@@]4([C@@]1(CC(=O)CC4)O)C)O)C)C(=O)C

InChI

InChI=1S/C22H34O4/c1-12-9-15-17-6-5-16(13(2)23)20(17,3)11-18(25)19(15)21(4)8-7-14(24)10-22(12,21)26/h12,15-19,25-26H,5-11H2,1-4H3/t12-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1

InChIKey

SWMLFRMOWVYIDT-SEIZWDBISA-N

Compound name

(5S,6R,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-5,11-dihydroxy-6,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	363.25298	188.5
[M+Na]+	385.23492	193.9
[M-H]-	361.23842	190.1
[M+NH4]+	380.27952	210.6
[M+K]+	401.20886	188.4
[M+H-H2O]+	345.24296	184.2
[M+HCOO]-	407.24390	193.3
[M+CH3COO]-	421.25955	215.5
[M+Na-2H]-	383.22037	186.5
[M]+	362.24515	182.0
[M]-	362.24625	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

188.5

[M+Na]+

385.23492

193.9

[M-H]-

361.23842

190.1

[M+NH4]+

380.27952

210.6

[M+K]+

401.20886

188.4

[M+H-H2O]+

345.24296

184.2

[M+HCOO]-

407.24390

193.3

[M+CH3COO]-

421.25955

215.5

[M+Na-2H]-

383.22037

186.5

[M]+

362.24515

182.0

[M]-

362.24625

182.0

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

28439-51-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe