PubChemLite - Dtxsid901184872 (C20H25NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@]4(C#N)O)C

InChI

InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h6,11,15,17,23H,3-5,7-10H2,1-2H3/t15-,17+,18+,19+,20+/m1/s1

InChIKey

WAYJZBKPYHUYKH-HTDHLNIYSA-N

Compound name

(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

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]+	312.19582	178.5
[M+Na]+	334.17776	190.8
[M-H]-	310.18126	182.5
[M+NH4]+	329.22236	201.3
[M+K]+	350.15170	177.5
[M+H-H2O]+	294.18580	167.0
[M+HCOO]-	356.18674	187.7
[M+CH3COO]-	370.20239	187.6
[M+Na-2H]-	332.16321	181.1
[M]+	311.18799	169.5
[M]-	311.18909	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.19582

178.5

[M+Na]+

334.17776

190.8

[M-H]-

310.18126

182.5

[M+NH4]+

329.22236

201.3

[M+K]+

350.15170

177.5

[M+H-H2O]+

294.18580

167.0

[M+HCOO]-

356.18674

187.7

[M+CH3COO]-

370.20239

187.6

[M+Na-2H]-

332.16321

181.1

[M]+

311.18799

169.5

[M]-

311.18909

169.5

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

Dtxsid901184872

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe