PubChemLite - Levonorgestrel acetate (C23H30O3)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=CC(=O)CC[C@H]34

InChI

InChI=1S/C23H30O3/c1-4-22-12-10-19-18-9-7-17(25)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)26-15(3)24/h2,14,18-21H,4,6-13H2,1,3H3/t18-,19+,20+,21-,22-,23-/m0/s1

InChIKey

YDQDJLTYVZAOQX-GOMYTPFNSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[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]+	355.22676	190.3
[M+Na]+	377.20870	199.9
[M-H]-	353.21220	193.2
[M+NH4]+	372.25330	209.8
[M+K]+	393.18264	186.9
[M+H-H2O]+	337.21674	178.8
[M+HCOO]-	399.21768	195.7
[M+CH3COO]-	413.23333	197.6
[M+Na-2H]-	375.19415	188.3
[M]+	354.21893	180.9
[M]-	354.22003	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.22676

190.3

[M+Na]+

377.20870

199.9

[M-H]-

353.21220

193.2

[M+NH4]+

372.25330

209.8

[M+K]+

393.18264

186.9

[M+H-H2O]+

337.21674

178.8

[M+HCOO]-

399.21768

195.7

[M+CH3COO]-

413.23333

197.6

[M+Na-2H]-

375.19415

188.3

[M]+

354.21893

180.9

[M]-

354.22003

180.9

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

Levonorgestrel acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe