154229-21-7 (C24H29NO)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C

InChI

InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1

InChIKey

GYJZZAJJENTSTP-NHFPKVKZSA-N

Compound name

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

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]+	348.232176	188.6
[M+Na]+	370.214118	194.7
[M-H]-	346.217624	194.9
[M+NH4]+	365.258723	208.6
[M+K]+	386.188058	187.2
[M+H-H2O]+	330.222160	177.9
[M+HCOO]-	392.223101	199.5
[M+CH3COO]-	406.238751	197.2
[M+Na-2H]-	368.199566	189.1
[M]+	347.22435142	182.2
[M]-	347.22544858	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.232176

188.6

[M+Na]+

370.214118

194.7

[M-H]-

346.217624

194.9

[M+NH4]+

365.258723

208.6

[M+K]+

386.188058

187.2

[M+H-H2O]+

330.222160

177.9

[M+HCOO]-

392.223101

199.5

[M+CH3COO]-

406.238751

197.2

[M+Na-2H]-

368.199566

189.1

[M]+

347.22435142

182.2

[M]-

347.22544858

182.2

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

154229-21-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe