PubChemLite - Dtxsid901188412 (C22H30O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC)C)C

InChI

InChI=1S/C22H30O3/c1-14(23)25-20-10-12-21(2)19-8-5-15-13-16(24-4)6-7-17(15)18(19)9-11-22(20,21)3/h6-7,13,18-20H,5,8-12H2,1-4H3/t18-,19-,20+,21+,22-/m1/s1

InChIKey

GSWIRMJPZCMXSQ-LXHROKJGSA-N

Compound name

[(8R,9S,13S,14S,17S)-3-methoxy-13,14-dimethyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

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	185.3
[M+Na]+	365.20870	191.5
[M-H]-	341.21220	190.2
[M+NH4]+	360.25330	207.6
[M+K]+	381.18264	186.8
[M+H-H2O]+	325.21674	178.5
[M+HCOO]-	387.21768	197.6
[M+CH3COO]-	401.23333	214.2
[M+Na-2H]-	363.19415	186.0
[M]+	342.21893	184.2
[M]-	342.22003	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

185.3

[M+Na]+

365.20870

191.5

[M-H]-

341.21220

190.2

[M+NH4]+

360.25330

207.6

[M+K]+

381.18264

186.8

[M+H-H2O]+

325.21674

178.5

[M+HCOO]-

387.21768

197.6

[M+CH3COO]-

401.23333

214.2

[M+Na-2H]-

363.19415

186.0

[M]+

342.21893

184.2

[M]-

342.22003

184.2

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

Dtxsid901188412

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe