Org 5933 (C22H30O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]2([C@H]1C(=O)CO)C

InChI

InChI=1S/C22H30O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,18-19,21,23H,3-9,11-12H2,1-2H3/t13-,18-,19+,21-,22+/m1/s1

InChIKey

OYJXCIJVEVVVGE-PRXKQPRJSA-N

Compound name

(8S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-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]+	343.226756	184.8
[M+Na]+	365.208698	189.4
[M-H]-	341.212204	187.8
[M+NH4]+	360.253303	204.3
[M+K]+	381.182638	183.5
[M+H-H2O]+	325.216740	178.7
[M+HCOO]-	387.217681	194.2
[M+CH3COO]-	401.233331	213.9
[M+Na-2H]-	363.194146	182.5
[M]+	342.21893142	179.9
[M]-	342.22002858	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

184.8

[M+Na]+

365.208698

189.4

[M-H]-

341.212204

187.8

[M+NH4]+

360.253303

204.3

[M+K]+

381.182638

183.5

[M+H-H2O]+

325.216740

178.7

[M+HCOO]-

387.217681

194.2

[M+CH3COO]-

401.233331

213.9

[M+Na-2H]-

363.194146

182.5

[M]+

342.21893142

179.9

[M]-

342.22002858

179.9

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

Org 5933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe