PubChemLite - Asterogenol (C21H34O3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O

InChI

InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3/t12-,13+,14+,15-,16+,18-,19+,20-,21-/m1/s1

InChIKey

XCGDFVUIBHDDNK-JMGMBTOPSA-N

Compound name

(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

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	185.0
[M+Na]+	357.24002	189.1
[M-H]-	333.24352	185.4
[M+NH4]+	352.28462	205.7
[M+K]+	373.21396	183.1
[M+H-H2O]+	317.24806	180.2
[M+HCOO]-	379.24900	189.8
[M+CH3COO]-	393.26465	192.2
[M+Na-2H]-	355.22547	182.8
[M]+	334.25025	176.8
[M]-	334.25135	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

185.0

[M+Na]+

357.24002

189.1

[M-H]-

333.24352

185.4

[M+NH4]+

352.28462

205.7

[M+K]+

373.21396

183.1

[M+H-H2O]+

317.24806

180.2

[M+HCOO]-

379.24900

189.8

[M+CH3COO]-

393.26465

192.2

[M+Na-2H]-

355.22547

182.8

[M]+

334.25025

176.8

[M]-

334.25135

176.8

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

Asterogenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe