PubChemLite - Norethisterone enanthate (C27H38O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1

InChIKey

APTGJECXMIKIET-WOSSHHRXSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate

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]+	411.28938	203.6
[M+Na]+	433.27132	211.4
[M+NH4]+	428.31592	210.4
[M+K]+	449.24526	198.4
[M-H]-	409.27482	197.1
[M+Na-2H]-	431.25677	201.3
[M]+	410.28155	202.2
[M]-	410.28265	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.28938

203.6

[M+Na]+

433.27132

211.4

[M+NH4]+

428.31592

210.4

[M+K]+

449.24526

198.4

[M-H]-

409.27482

197.1

[M+Na-2H]-

431.25677

201.3

[M]+

410.28155

202.2

[M]-

410.28265

202.2

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

Norethisterone enanthate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe