17-(acetyloxy)-19-norpregna-4,9-diene-3,20-dione (C22H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)OC(=O)C

InChI

InChI=1S/C22H28O4/c1-13(23)22(26-14(2)24)11-9-20-19-6-4-15-12-16(25)5-7-17(15)18(19)8-10-21(20,22)3/h12,19-20H,4-11H2,1-3H3/t19-,20+,21+,22+/m1/s1

InChIKey

SBWHXJADQBBTGY-MLNNCEHLSA-N

Compound name

[(8S,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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]+	357.206036	186.3
[M+Na]+	379.187978	191.5
[M-H]-	355.191484	190.7
[M+NH4]+	374.232583	207.5
[M+K]+	395.161918	187.1
[M+H-H2O]+	339.196020	180.2
[M+HCOO]-	401.196961	196.5
[M+CH3COO]-	415.212611	216.3
[M+Na-2H]-	377.173426	185.4
[M]+	356.19821142	183.3
[M]-	356.19930858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.206036

186.3

[M+Na]+

379.187978

191.5

[M-H]-

355.191484

190.7

[M+NH4]+

374.232583

207.5

[M+K]+

395.161918

187.1

[M+H-H2O]+

339.196020

180.2

[M+HCOO]-

401.196961

196.5

[M+CH3COO]-

415.212611

216.3

[M+Na-2H]-

377.173426

185.4

[M]+

356.19821142

183.3

[M]-

356.19930858

183.3

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

17-(acetyloxy)-19-norpregna-4,9-diene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe