PubChemLite - Allylestrenol (C21H32O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34

InChI

InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

ATXHVCQZZJYMCF-XUDSTZEESA-N

Compound name

(8R,9S,10R,13S,14S,17R)-13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

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]+	301.25261	179.1
[M+Na]+	323.23455	188.2
[M+NH4]+	318.27915	192.2
[M+K]+	339.20849	177.4
[M-H]-	299.23805	182.1
[M+Na-2H]-	321.22000	181.7
[M]+	300.24478	181.5
[M]-	300.24588	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.25261

179.1

[M+Na]+

323.23455

188.2

[M+NH4]+

318.27915

192.2

[M+K]+

339.20849

177.4

[M-H]-

299.23805

182.1

[M+Na-2H]-

321.22000

181.7

[M]+

300.24478

181.5

[M]-

300.24588

181.5

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

Allylestrenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe