Cinerin i (C20H28O3)

Structural Information

Molecular Formula

SMILES

C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C

InChI

InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1

InChIKey

FMTFEIJHMMQUJI-DFKXKMKHSA-N

Compound name

cis-[(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

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]+	317.211136	171.0
[M+Na]+	339.193078	180.4
[M-H]-	315.196584	178.7
[M+NH4]+	334.237683	185.6
[M+K]+	355.167018	175.5
[M+H-H2O]+	299.201120	166.9
[M+HCOO]-	361.202061	190.3
[M+CH3COO]-	375.217711	213.1
[M+Na-2H]-	337.178526	167.4
[M]+	316.20331142	177.8
[M]-	316.20440858	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

171.0

[M+Na]+

339.193078

180.4

[M-H]-

315.196584

178.7

[M+NH4]+

334.237683

185.6

[M+K]+

355.167018

175.5

[M+H-H2O]+

299.201120

166.9

[M+HCOO]-

361.202061

190.3

[M+CH3COO]-

375.217711

213.1

[M+Na-2H]-

337.178526

167.4

[M]+

316.20331142

177.8

[M]-

316.20440858

177.8

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

Cinerin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe