PubChemLite - 13-ethyl-11-methylidenegon-4-en-17-one (C20H28O)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CCCC[C@H]34

InChI

InChI=1S/C20H28O/c1-3-20-12-13(2)19-15-7-5-4-6-14(15)8-9-16(19)17(20)10-11-18(20)21/h6,15-17,19H,2-5,7-12H2,1H3/t15-,16-,17-,19+,20-/m0/s1

InChIKey

KVNYZZFGXXHVMG-CAVMOMJPSA-N

Compound name

(8S,9S,10R,13S,14S)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-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]+	285.22130	172.6
[M+Na]+	307.20324	182.8
[M+NH4]+	302.24784	184.6
[M+K]+	323.17718	173.7
[M-H]-	283.20674	176.1
[M+Na-2H]-	305.18869	174.3
[M]+	284.21347	175.1
[M]-	284.21457	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

285.22130

172.6

[M+Na]+

307.20324

182.8

[M+NH4]+

302.24784

184.6

[M+K]+

323.17718

173.7

[M-H]-

283.20674

176.1

[M+Na-2H]-

305.18869

174.3

[M]+

284.21347

175.1

[M]-

284.21457

175.1

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

13-ethyl-11-methylidenegon-4-en-17-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe