Strobilurin g (C26H34O6)

Structural Information

Molecular Formula

SMILES

CC(=CCO[C@H]1COC2=C(C=C(C=C2)/C=C/C=C(/C)\C(=C/OC)\C(=O)OC)OC1(C)C)C

InChI

InChI=1S/C26H34O6/c1-18(2)13-14-30-24-17-31-22-12-11-20(15-23(22)32-26(24,4)5)10-8-9-19(3)21(16-28-6)25(27)29-7/h8-13,15-16,24H,14,17H2,1-7H3/b10-8+,19-9-,21-16+/t24-/m0/s1

InChIKey

CGBAOGDKJZIWTF-BDONDIIXSA-N

Compound name

methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

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]+	443.24281	202.4
[M+Na]+	465.22475	204.8
[M-H]-	441.22825	207.8
[M+NH4]+	460.26935	211.5
[M+K]+	481.19869	208.2
[M+H-H2O]+	425.23279	196.8
[M+HCOO]-	487.23373	214.5
[M+CH3COO]-	501.24938	231.3
[M+Na-2H]-	463.21020	200.1
[M]+	442.23498	205.9
[M]-	442.23608	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.24281

202.4

[M+Na]+

465.22475

204.8

[M-H]-

441.22825

207.8

[M+NH4]+

460.26935

211.5

[M+K]+

481.19869

208.2

[M+H-H2O]+

425.23279

196.8

[M+HCOO]-

487.23373

214.5

[M+CH3COO]-

501.24938

231.3

[M+Na-2H]-

463.21020

200.1

[M]+

442.23498

205.9

[M]-

442.23608

205.9

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

Strobilurin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe