PubChemLite - Norethynodrel (C20H26O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4

InChI

InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1

InChIKey

ICTXHFFSOAJUMG-SLHNCBLASA-N

Compound name

(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	299.20055	176.8
[M+Na]+	321.18249	187.5
[M-H]-	297.18599	179.2
[M+NH4]+	316.22709	198.0
[M+K]+	337.15643	173.8
[M+H-H2O]+	281.19053	165.9
[M+HCOO]-	343.19147	182.5
[M+CH3COO]-	357.20712	185.0
[M+Na-2H]-	319.16794	176.7
[M]+	298.19272	165.0
[M]-	298.19382	165.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

299.20055

176.8

[M+Na]+

321.18249

187.5

[M-H]-

297.18599

179.2

[M+NH4]+

316.22709

198.0

[M+K]+

337.15643

173.8

[M+H-H2O]+

281.19053

165.9

[M+HCOO]-

343.19147

182.5

[M+CH3COO]-

357.20712

185.0

[M+Na-2H]-

319.16794

176.7

[M]+

298.19272

165.0

[M]-

298.19382

165.0

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

Norethynodrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe