PubChemLite - (3s,5s,8s,9s,10r,13r,14s,17r)-17-ethenyl-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-one (C21H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CC(=O)[C@]4([C@@]3(CC[C@@H](C4)O)C)O

InChI

InChI=1S/C21H32O3/c1-4-13-5-6-16-15-11-18(23)21(24)12-14(22)7-10-20(21,3)17(15)8-9-19(13,16)2/h4,13-17,22,24H,1,5-12H2,2-3H3/t13-,14-,15-,16-,17-,19+,20+,21+/m0/s1

InChIKey

WVWYCSZBBCXDNM-LNNMCQGISA-N

Compound name

(3S,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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]+	333.24242	183.0
[M+Na]+	355.22436	188.6
[M-H]-	331.22786	184.6
[M+NH4]+	350.26896	206.3
[M+K]+	371.19830	181.8
[M+H-H2O]+	315.23240	177.9
[M+HCOO]-	377.23334	189.2
[M+CH3COO]-	391.24899	191.0
[M+Na-2H]-	353.20981	182.6
[M]+	332.23459	174.9
[M]-	332.23569	174.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

183.0

[M+Na]+

355.22436

188.6

[M-H]-

331.22786

184.6

[M+NH4]+

350.26896

206.3

[M+K]+

371.19830

181.8

[M+H-H2O]+

315.23240

177.9

[M+HCOO]-

377.23334

189.2

[M+CH3COO]-

391.24899

191.0

[M+Na-2H]-

353.20981

182.6

[M]+

332.23459

174.9

[M]-

332.23569

174.9

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

(3s,5s,8s,9s,10r,13r,14s,17r)-17-ethenyl-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe