149438-01-7 (C22H30O3)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C)[C@@H]3[C@H]4CCC5(CC4=CC[C@H]3[C@@H]1CCC2=O)OCCO5

InChI

InChI=1S/C22H30O3/c1-3-21-12-14(2)20-16-8-9-22(24-10-11-25-22)13-15(16)4-5-17(20)18(21)6-7-19(21)23/h4,16-18,20H,2-3,5-13H2,1H3/t16-,17-,18-,20+,21-/m0/s1

InChIKey

OTXKUBNWDUXNIS-RDIJVOARSA-N

Compound name

(8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-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]+	343.226756	183.8
[M+Na]+	365.208698	188.9
[M-H]-	341.212204	191.2
[M+NH4]+	360.253303	204.9
[M+K]+	381.182638	184.4
[M+H-H2O]+	325.216740	177.8
[M+HCOO]-	387.217681	191.7
[M+CH3COO]-	401.233331	192.8
[M+Na-2H]-	363.194146	182.2
[M]+	342.21893142	177.2
[M]-	342.22002858	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

183.8

[M+Na]+

365.208698

188.9

[M-H]-

341.212204

191.2

[M+NH4]+

360.253303

204.9

[M+K]+

381.182638

184.4

[M+H-H2O]+

325.216740

177.8

[M+HCOO]-

387.217681

191.7

[M+CH3COO]-

401.233331

192.8

[M+Na-2H]-

363.194146

182.2

[M]+

342.21893142

177.2

[M]-

342.22002858

177.2

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

149438-01-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe