9,11alpha-epoxypregn-4-ene-3,20-dione (C21H28O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4([C@H]2CCC5=CC(=O)CC[C@@]54C)O3)C

InChI

InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1

InChIKey

FFMULFMLARAIRH-OUZKAEIWSA-N

Compound name

(1R,2S,10S,11S,14S,15S,17R)-14-acetyl-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-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]+	329.211136	179.8
[M+Na]+	351.193078	187.8
[M-H]-	327.196584	186.8
[M+NH4]+	346.237683	198.3
[M+K]+	367.167018	185.0
[M+H-H2O]+	311.201120	174.1
[M+HCOO]-	373.202061	186.9
[M+CH3COO]-	387.217711	189.2
[M+Na-2H]-	349.178526	181.7
[M]+	328.20331142	180.1
[M]-	328.20440858	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

179.8

[M+Na]+

351.193078

187.8

[M-H]-

327.196584

186.8

[M+NH4]+

346.237683

198.3

[M+K]+

367.167018

185.0

[M+H-H2O]+

311.201120

174.1

[M+HCOO]-

373.202061

186.9

[M+CH3COO]-

387.217711

189.2

[M+Na-2H]-

349.178526

181.7

[M]+

328.20331142

180.1

[M]-

328.20440858

180.1

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

9,11alpha-epoxypregn-4-ene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe