PubChemLite - 3-[(e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxypropyl (e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate (C29H28O16)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H28O16/c1-36-26(32)42-20-10-6-18(16-22(20)44-28(34)38-3)8-12-24(30)40-14-5-15-41-25(31)13-9-19-7-11-21(43-27(33)37-2)23(17-19)45-29(35)39-4/h6-13,16-17H,5,14-15H2,1-4H3/b12-8+,13-9+

InChIKey

MUGMVIWTWGJAJA-QHKWOANTSA-N

Compound name

3-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxypropyl (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]+	633.14504	235.6
[M+Na]+	655.12698	246.2
[M-H]-	631.13048	245.5
[M+NH4]+	650.17158	256.3
[M+K]+	671.10092	236.0
[M+H-H2O]+	615.13502	243.9
[M+HCOO]-	677.13596	251.7
[M+CH3COO]-	691.15161	256.8
[M+Na-2H]-	653.11243	227.1
[M]+	632.13721	239.9
[M]-	632.13831	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.14504

235.6

[M+Na]+

655.12698

246.2

[M-H]-

631.13048

245.5

[M+NH4]+

650.17158

256.3

[M+K]+

671.10092

236.0

[M+H-H2O]+

615.13502

243.9

[M+HCOO]-

677.13596

251.7

[M+CH3COO]-

691.15161

256.8

[M+Na-2H]-

653.11243

227.1

[M]+

632.13721

239.9

[M]-

632.13831

239.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe