Hydroxystrobilurin d (C26H34O7)

Structural Information

Molecular Formula

SMILES

CC(=CCOC1COC2=C(C=C(C=C2)/C=C\C=C(\CO)/C(=C/OC)/C(=O)OC)OC1(C)C)C

InChI

InChI=1S/C26H34O7/c1-18(2)12-13-31-24-17-32-22-11-10-19(14-23(22)33-26(24,3)4)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7-,20-9-,21-16-

InChIKey

NONWIHHDNSSAAO-HUGQQNFDSA-N

Compound name

methyl (2Z,3E,5Z)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-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]+	459.237716	206.1
[M+Na]+	481.219658	207.7
[M-H]-	457.223164	210.0
[M+NH4]+	476.264263	213.8
[M+K]+	497.193598	211.4
[M+H-H2O]+	441.227700	200.3
[M+HCOO]-	503.228641	216.8
[M+CH3COO]-	517.244291	231.3
[M+Na-2H]-	479.205106	203.5
[M]+	458.22989142	209.2
[M]-	458.23098858	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.237716

206.1

[M+Na]+

481.219658

207.7

[M-H]-

457.223164

210.0

[M+NH4]+

476.264263

213.8

[M+K]+

497.193598

211.4

[M+H-H2O]+

441.227700

200.3

[M+HCOO]-

503.228641

216.8

[M+CH3COO]-

517.244291

231.3

[M+Na-2H]-

479.205106

203.5

[M]+

458.22989142

209.2

[M]-

458.23098858

209.2

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

Hydroxystrobilurin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe