14531-84-1 (C18H24O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@@H]2O

InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1

InChIKey

HFLHHQWDPZNOPI-IZPLOLCNSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[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]+	273.184916	165.3
[M+Na]+	295.166858	171.1
[M-H]-	271.170364	168.9
[M+NH4]+	290.211463	187.7
[M+K]+	311.140798	165.3
[M+H-H2O]+	255.174900	159.3
[M+HCOO]-	317.175841	177.0
[M+CH3COO]-	331.191491	175.3
[M+Na-2H]-	293.152306	166.6
[M]+	272.17709142	158.6
[M]-	272.17818858	158.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

273.184916

165.3

[M+Na]+

295.166858

171.1

[M-H]-

271.170364

168.9

[M+NH4]+

290.211463

187.7

[M+K]+

311.140798

165.3

[M+H-H2O]+

255.174900

159.3

[M+HCOO]-

317.175841

177.0

[M+CH3COO]-

331.191491

175.3

[M+Na-2H]-

293.152306

166.6

[M]+

272.17709142

158.6

[M]-

272.17818858

158.6

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

14531-84-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe