77881-13-1 (C20H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C#N)O)C

InChI

InChI=1S/C20H27NO2/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/h11,15-17,23H,3-10H2,1-2H3/t15-,16+,17+,18+,19+,20+/m1/s1

InChIKey

JYCSLUASXDFIEL-HLXURNFRSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-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	178.5
[M+Na]+	336.193418	189.9
[M-H]-	312.196924	182.2
[M+NH4]+	331.238023	201.2
[M+K]+	352.167358	176.7
[M+H-H2O]+	296.201460	167.2
[M+HCOO]-	358.202401	186.4
[M+CH3COO]-	372.218051	187.2
[M+Na-2H]-	334.178866	180.4
[M]+	313.20365142	168.3
[M]-	313.20474858	168.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.211476

178.5

[M+Na]+

336.193418

189.9

[M-H]-

312.196924

182.2

[M+NH4]+

331.238023

201.2

[M+K]+

352.167358

176.7

[M+H-H2O]+

296.201460

167.2

[M+HCOO]-

358.202401

186.4

[M+CH3COO]-

372.218051

187.2

[M+Na-2H]-

334.178866

180.4

[M]+

313.20365142

168.3

[M]-

313.20474858

168.3

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

77881-13-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe