PubChemLite - Ec 415-730-9 (C25H36N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36N2O/c1-23(2,3)27-22(28)21-9-8-19-18-7-6-17-14-16(15-26)10-12-24(17,4)20(18)11-13-25(19,21)5/h6,14,18-21H,7-13H2,1-5H3,(H,27,28)/t18-,19-,20-,21+,24-,25-/m0/s1

InChIKey

SWSAVZHOUMPGCF-RJBKZOIGSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-N-tert-butyl-3-cyano-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

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]+	381.29006	201.9
[M+Na]+	403.27200	210.2
[M-H]-	379.27550	205.5
[M+NH4]+	398.31660	220.5
[M+K]+	419.24594	198.3
[M+H-H2O]+	363.28004	190.0
[M+HCOO]-	425.28098	208.9
[M+CH3COO]-	439.29663	232.8
[M+Na-2H]-	401.25745	201.5
[M]+	380.28223	192.1
[M]-	380.28333	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.29006

201.9

[M+Na]+

403.27200

210.2

[M-H]-

379.27550

205.5

[M+NH4]+

398.31660

220.5

[M+K]+

419.24594

198.3

[M+H-H2O]+

363.28004

190.0

[M+HCOO]-

425.28098

208.9

[M+CH3COO]-

439.29663

232.8

[M+Na-2H]-

401.25745

201.5

[M]+

380.28223

192.1

[M]-

380.28333

192.1

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

Ec 415-730-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe