PubChemLite - Asterone (C21H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[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

InChI

InChI=1S/C21H32O3/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/h7,13-16,18-19,23-24H,4-6,8-11H2,1-3H3/t13-,14-,15+,16-,18+,19-,20+,21+/m0/s1

InChIKey

KFNFTGFTYYZZRD-VYXAABIESA-N

Compound name

1-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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]+	333.24242	183.3
[M+Na]+	355.22436	188.0
[M-H]-	331.22786	185.0
[M+NH4]+	350.26896	204.6
[M+K]+	371.19830	182.2
[M+H-H2O]+	315.23240	178.1
[M+HCOO]-	377.23334	189.8
[M+CH3COO]-	391.24899	191.2
[M+Na-2H]-	353.20981	181.4
[M]+	332.23459	176.1
[M]-	332.23569	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

183.3

[M+Na]+

355.22436

188.0

[M-H]-

331.22786

185.0

[M+NH4]+

350.26896

204.6

[M+K]+

371.19830

182.2

[M+H-H2O]+

315.23240

178.1

[M+HCOO]-

377.23334

189.8

[M+CH3COO]-

391.24899

191.2

[M+Na-2H]-

353.20981

181.4

[M]+

332.23459

176.1

[M]-

332.23569

176.1

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

Asterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe