PubChemLite - Ent-3beta-hydroxycassa-12,15-dien-2-one (C20H30O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CC(=O)[C@H](C3(C)C)O)C

InChI

InChI=1S/C20H30O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-15,17-18,22H,1,8-11H2,2-5H3/t12-,14-,15-,17-,18-,20+/m1/s1

InChIKey

RKUSAVLJYNJIBF-NOZYNBGTSA-N

Compound name

(2S,4aS,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-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]+	303.23186	172.1
[M+Na]+	325.21380	179.1
[M-H]-	301.21730	175.3
[M+NH4]+	320.25840	193.4
[M+K]+	341.18774	173.8
[M+H-H2O]+	285.22184	166.7
[M+HCOO]-	347.22278	182.8
[M+CH3COO]-	361.23843	208.2
[M+Na-2H]-	323.19925	172.7
[M]+	302.22403	167.3
[M]-	302.22513	167.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

172.1

[M+Na]+

325.21380

179.1

[M-H]-

301.21730

175.3

[M+NH4]+

320.25840

193.4

[M+K]+

341.18774

173.8

[M+H-H2O]+

285.22184

166.7

[M+HCOO]-

347.22278

182.8

[M+CH3COO]-

361.23843

208.2

[M+Na-2H]-

323.19925

172.7

[M]+

302.22403

167.3

[M]-

302.22513

167.3

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

Ent-3beta-hydroxycassa-12,15-dien-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe