PubChemLite - 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]+	343.22676	184.8
[M+Na]+	365.20870	189.4
[M-H]-	341.21220	187.8
[M+NH4]+	360.25330	204.3
[M+K]+	381.18264	183.5
[M+H-H2O]+	325.21674	178.7
[M+HCOO]-	387.21768	194.2
[M+CH3COO]-	401.23333	213.9
[M+Na-2H]-	363.19415	182.5
[M]+	342.21893	179.9
[M]-	342.22003	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

184.8

[M+Na]+

365.20870

189.4

[M-H]-

341.21220

187.8

[M+NH4]+

360.25330

204.3

[M+K]+

381.18264

183.5

[M+H-H2O]+

325.21674

178.7

[M+HCOO]-

387.21768

194.2

[M+CH3COO]-

401.23333

213.9

[M+Na-2H]-

363.19415

182.5

[M]+

342.21893

179.9

[M]-

342.22003

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