PubChemLite - Nsc702984 (C30H28O14)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OCC(C(=O)OC)OC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C30H28O14/c1-17(31)40-23-10-6-21(14-25(23)42-19(3)33)8-12-28(35)39-16-27(30(37)38-5)44-29(36)13-9-22-7-11-24(41-18(2)32)26(15-22)43-20(4)34/h6-15,27H,16H2,1-5H3/b12-8+,13-9+

InChIKey

FIXAUSHLUBEOCJ-QHKWOANTSA-N

Compound name

methyl 2,3-bis[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxy]propanoate

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]+	613.15518	227.8
[M+Na]+	635.13712	240.7
[M-H]-	611.14062	239.3
[M+NH4]+	630.18172	250.4
[M+K]+	651.11106	232.1
[M+H-H2O]+	595.14516	237.0
[M+HCOO]-	657.14610	239.5
[M+CH3COO]-	671.16175	258.2
[M+Na-2H]-	633.12257	221.6
[M]+	612.14735	231.8
[M]-	612.14845	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.15518

227.8

[M+Na]+

635.13712

240.7

[M-H]-

611.14062

239.3

[M+NH4]+

630.18172

250.4

[M+K]+

651.11106

232.1

[M+H-H2O]+

595.14516

237.0

[M+HCOO]-

657.14610

239.5

[M+CH3COO]-

671.16175

258.2

[M+Na-2H]-

633.12257

221.6

[M]+

612.14735

231.8

[M]-

612.14845

231.8

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

Nsc702984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe