PubChemLite - Levonorgestrel butyrate (C25H34O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H34O3/c1-4-7-23(27)28-25(6-3)15-13-22-21-10-8-17-16-18(26)9-11-19(17)20(21)12-14-24(22,25)5-2/h3,16,19-22H,4-5,7-15H2,1-2H3/t19-,20+,21+,22-,24-,25-/m0/s1

InChIKey

GPKLGCALNRZIDS-AYEDEZQKSA-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] butanoate

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]+	383.25808	195.9
[M+Na]+	405.24002	204.0
[M+NH4]+	400.28462	202.9
[M+K]+	421.21396	191.5
[M-H]-	381.24352	189.5
[M+Na-2H]-	403.22547	194.0
[M]+	382.25025	194.5
[M]-	382.25135	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.25808

195.9

[M+Na]+

405.24002

204.0

[M+NH4]+

400.28462

202.9

[M+K]+

421.21396

191.5

[M-H]-

381.24352

189.5

[M+Na-2H]-

403.22547

194.0

[M]+

382.25025

194.5

[M]-

382.25135

194.5

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

Levonorgestrel butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe