Ethynodiol diacetate (C24H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C

InChI

InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1

InChIKey

ONKUMRGIYFNPJW-KIEAKMPYSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	385.237346	197.3
[M+Na]+	407.219288	205.9
[M-H]-	383.222794	199.9
[M+NH4]+	402.263893	215.5
[M+K]+	423.193228	194.1
[M+H-H2O]+	367.227330	186.0
[M+HCOO]-	429.228271	201.5
[M+CH3COO]-	443.243921	224.9
[M+Na-2H]-	405.204736	194.1
[M]+	384.22952142	188.8
[M]-	384.23061858	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.237346

197.3

[M+Na]+

407.219288

205.9

[M-H]-

383.222794

199.9

[M+NH4]+

402.263893

215.5

[M+K]+

423.193228

194.1

[M+H-H2O]+

367.227330

186.0

[M+HCOO]-

429.228271

201.5

[M+CH3COO]-

443.243921

224.9

[M+Na-2H]-

405.204736

194.1

[M]+

384.22952142

188.8

[M]-

384.23061858

188.8

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

Ethynodiol diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe