PubChemLite - 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]+	459.23772	208.7
[M+Na]+	481.21966	214.2
[M+NH4]+	476.26426	211.5
[M+K]+	497.19360	210.3
[M-H]-	457.22316	208.4
[M+Na-2H]-	479.20511	207.3
[M]+	458.22989	209.1
[M]-	458.23099	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23772

208.7

[M+Na]+

481.21966

214.2

[M+NH4]+

476.26426

211.5

[M+K]+

497.19360

210.3

[M-H]-

457.22316

208.4

[M+Na-2H]-

479.20511

207.3

[M]+

458.22989

209.1

[M]-

458.23099

209.1

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