17006-17-6 (C20H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#N)O)CCC4=C3CC=C(C4)OC

InChI

InChI=1S/C20H27NO2/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,16-18,22H,3,5-11H2,1-2H3/t16-,17-,18+,19+,20?/m1/s1

InChIKey

MEEGGHJZTZFSBQ-WYGKVCCSSA-N

Compound name

(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-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]+	314.211476	177.9
[M+Na]+	336.193418	188.5
[M-H]-	312.196924	181.4
[M+NH4]+	331.238023	198.9
[M+K]+	352.167358	176.4
[M+H-H2O]+	296.201460	166.2
[M+HCOO]-	358.202401	186.9
[M+CH3COO]-	372.218051	186.5
[M+Na-2H]-	334.178866	179.6
[M]+	313.20365142	169.0
[M]-	313.20474858	169.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.211476

177.9

[M+Na]+

336.193418

188.5

[M-H]-

312.196924

181.4

[M+NH4]+

331.238023

198.9

[M+K]+

352.167358

176.4

[M+H-H2O]+

296.201460

166.2

[M+HCOO]-

358.202401

186.9

[M+CH3COO]-

372.218051

186.5

[M+Na-2H]-

334.178866

179.6

[M]+

313.20365142

169.0

[M]-

313.20474858

169.0

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

17006-17-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe