PubChemLite - 65928-65-6 (C20H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC#N)O)CCC4=C3CCC(=O)C4

InChI

InChI=1S/C20H27NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h16-18,23H,2-10,12H2,1H3/t16-,17-,18+,19+,20-/m1/s1

InChIKey

WFQBBPSNJXAJGD-SWBPCFCJSA-N

Compound name

2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

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]+	314.21148	178.1
[M+Na]+	336.19342	188.1
[M-H]-	312.19692	181.3
[M+NH4]+	331.23802	198.9
[M+K]+	352.16736	175.4
[M+H-H2O]+	296.20146	166.5
[M+HCOO]-	358.20240	185.9
[M+CH3COO]-	372.21805	186.3
[M+Na-2H]-	334.17887	178.9
[M]+	313.20365	167.2
[M]-	313.20475	167.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.21148

178.1

[M+Na]+

336.19342

188.1

[M-H]-

312.19692

181.3

[M+NH4]+

331.23802

198.9

[M+K]+

352.16736

175.4

[M+H-H2O]+

296.20146

166.5

[M+HCOO]-

358.20240

185.9

[M+CH3COO]-

372.21805

186.3

[M+Na-2H]-

334.17887

178.9

[M]+

313.20365

167.2

[M]-

313.20475

167.2

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

65928-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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