PubChemLite - Strobilurin (C25H30O7)

Structural Information

Molecular Formula

SMILES

CC(=CC1OC(C2(O1)COC3=C(O2)C=C(C=C3)/C=C/C=C(\C)/C(=C/OC)/C(=O)O)(C)C)C

InChI

InChI=1S/C25H30O7/c1-16(2)12-22-31-24(4,5)25(32-22)15-29-20-11-10-18(13-21(20)30-25)9-7-8-17(3)19(14-28-6)23(26)27/h7-14,22H,15H2,1-6H3,(H,26,27)/b9-7+,17-8+,19-14-

InChIKey

VNWDELVQQMLKLU-RFMDQWJASA-N

Compound name

(2Z,3E,5E)-6-[5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid

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]+	443.20644	208.3
[M+Na]+	465.18838	212.7
[M-H]-	441.19188	214.7
[M+NH4]+	460.23298	218.3
[M+K]+	481.16232	213.3
[M+H-H2O]+	425.19642	203.8
[M+HCOO]-	487.19736	216.3
[M+CH3COO]-	501.21301	228.5
[M+Na-2H]-	463.17383	207.0
[M]+	442.19861	212.3
[M]-	442.19971	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.20644

208.3

[M+Na]+

465.18838

212.7

[M-H]-

441.19188

214.7

[M+NH4]+

460.23298

218.3

[M+K]+

481.16232

213.3

[M+H-H2O]+

425.19642

203.8

[M+HCOO]-

487.19736

216.3

[M+CH3COO]-

501.21301

228.5

[M+Na-2H]-

463.17383

207.0

[M]+

442.19861

212.3

[M]-

442.19971

212.3

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

Strobilurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe