PubChemLite - [tetramethoxy(dimethyl)[?]yl] (z)-2-methylbut-2-enoate (C28H34O8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C

InChI

InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23?/m0/s1

InChIKey

PLKFSXFJGNZAER-CZFKZMAOSA-N

Compound name

[(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate

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]+	499.23265	210.7
[M+Na]+	521.21459	215.3
[M-H]-	497.21809	214.0
[M+NH4]+	516.25919	214.9
[M+K]+	537.18853	215.7
[M+H-H2O]+	481.22263	205.9
[M+HCOO]-	543.22357	215.1
[M+CH3COO]-	557.23922	250.5
[M+Na-2H]-	519.20004	204.5
[M]+	498.22482	215.1
[M]-	498.22592	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23265

210.7

[M+Na]+

521.21459

215.3

[M-H]-

497.21809

214.0

[M+NH4]+

516.25919

214.9

[M+K]+

537.18853

215.7

[M+H-H2O]+

481.22263

205.9

[M+HCOO]-

543.22357

215.1

[M+CH3COO]-

557.23922

250.5

[M+Na-2H]-

519.20004

204.5

[M]+

498.22482

215.1

[M]-

498.22592

215.1

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

[tetramethoxy(dimethyl)[?]yl] (z)-2-methylbut-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe