Algestone acetonide (C24H34O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C

InChI

InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1

InChIKey

LSWBQIAZNGURQV-WTBIUSKOSA-N

Compound name

(1R,2S,4R,8S,9S,12S,13R)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-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]+	387.252976	191.3
[M+Na]+	409.234918	198.5
[M-H]-	385.238424	197.7
[M+NH4]+	404.279523	215.2
[M+K]+	425.208858	194.8
[M+H-H2O]+	369.242960	186.1
[M+HCOO]-	431.243901	197.0
[M+CH3COO]-	445.259551	200.4
[M+Na-2H]-	407.220366	191.2
[M]+	386.24515142	189.5
[M]-	386.24624858	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.252976

191.3

[M+Na]+

409.234918

198.5

[M-H]-

385.238424

197.7

[M+NH4]+

404.279523

215.2

[M+K]+

425.208858

194.8

[M+H-H2O]+

369.242960

186.1

[M+HCOO]-

431.243901

197.0

[M+CH3COO]-

445.259551

200.4

[M+Na-2H]-

407.220366

191.2

[M]+

386.24515142

189.5

[M]-

386.24624858

189.5

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

Algestone acetonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe