Pyrethrin i (C21H28O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C

InChI

InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1

InChIKey

ROVGZAWFACYCSP-VUMXUWRFSA-N

Compound name

cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-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]+	329.211136	173.9
[M+Na]+	351.193078	183.2
[M-H]-	327.196584	181.5
[M+NH4]+	346.237683	188.0
[M+K]+	367.167018	177.5
[M+H-H2O]+	311.201120	169.8
[M+HCOO]-	373.202061	193.1
[M+CH3COO]-	387.217711	215.1
[M+Na-2H]-	349.178526	169.9
[M]+	328.20331142	180.5
[M]-	328.20440858	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

173.9

[M+Na]+

351.193078

183.2

[M-H]-

327.196584

181.5

[M+NH4]+

346.237683

188.0

[M+K]+

367.167018

177.5

[M+H-H2O]+

311.201120

169.8

[M+HCOO]-

373.202061

193.1

[M+CH3COO]-

387.217711

215.1

[M+Na-2H]-

349.178526

169.9

[M]+

328.20331142

180.5

[M]-

328.20440858

180.5

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

Pyrethrin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe