PubChemLite - (2r,3r,5s,8r,9s,10s,13s,14s,17r)-17-ethyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (C21H34O3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C

InChI

InChI=1S/C21H34O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h12-16,18-19,23-24H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,18+,19+,20+,21-/m0/s1

InChIKey

RFTIRMPAYWBDKJ-JHZVCAIQSA-N

Compound name

(2R,3R,5S,8R,9S,10S,13S,14S,17R)-17-ethyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-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]+	335.25808	184.1
[M+Na]+	357.24002	189.0
[M-H]-	333.24352	185.7
[M+NH4]+	352.28462	205.6
[M+K]+	373.21396	182.8
[M+H-H2O]+	317.24806	179.0
[M+HCOO]-	379.24900	190.1
[M+CH3COO]-	393.26465	210.3
[M+Na-2H]-	355.22547	181.9
[M]+	334.25025	176.5
[M]-	334.25135	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

184.1

[M+Na]+

357.24002

189.0

[M-H]-

333.24352

185.7

[M+NH4]+

352.28462

205.6

[M+K]+

373.21396

182.8

[M+H-H2O]+

317.24806

179.0

[M+HCOO]-

379.24900

190.1

[M+CH3COO]-

393.26465

210.3

[M+Na-2H]-

355.22547

181.9

[M]+

334.25025

176.5

[M]-

334.25135

176.5

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

(2r,3r,5s,8r,9s,10s,13s,14s,17r)-17-ethyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe