PubChemLite - 4-[(e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate (C30H30O16)

Structural Information

Molecular Formula

SMILES

COC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OCCCCOC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)OC)OC(=O)OC)OC(=O)OC

InChI

InChI=1S/C30H30O16/c1-37-27(33)43-21-11-7-19(17-23(21)45-29(35)39-3)9-13-25(31)41-15-5-6-16-42-26(32)14-10-20-8-12-22(44-28(34)38-2)24(18-20)46-30(36)40-4/h7-14,17-18H,5-6,15-16H2,1-4H3/b13-9+,14-10+

InChIKey

SIQYFSDYSUTLSL-UTLPMFLDSA-N

Compound name

4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-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]+	647.16068	239.2
[M+Na]+	669.14262	249.6
[M-H]-	645.14612	248.7
[M+NH4]+	664.18722	259.8
[M+K]+	685.11656	239.7
[M+H-H2O]+	629.15066	247.3
[M+HCOO]-	691.15160	254.8
[M+CH3COO]-	705.16725	259.4
[M+Na-2H]-	667.12807	230.2
[M]+	646.15285	243.5
[M]-	646.15395	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.16068

239.2

[M+Na]+

669.14262

249.6

[M-H]-

645.14612

248.7

[M+NH4]+

664.18722

259.8

[M+K]+

685.11656

239.7

[M+H-H2O]+

629.15066

247.3

[M+HCOO]-

691.15160

254.8

[M+CH3COO]-

705.16725

259.4

[M+Na-2H]-

667.12807

230.2

[M]+

646.15285

243.5

[M]-

646.15395

243.5

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

4-[(e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe