PubChemLite - Chembl284749 (C29H26O14)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H26O14/c1-16(30)39-22-9-5-20(13-24(22)41-18(3)32)7-11-27(34)38-15-26(29(36)37)43-28(35)12-8-21-6-10-23(40-17(2)31)25(14-21)42-19(4)33/h5-14,26H,15H2,1-4H3,(H,36,37)/b11-7+,12-8+

InChIKey

FCFXPOHWDJLGDB-MKICQXMISA-N

Compound name

2,3-bis[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxy]propanoic acid

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]+	599.13954	222.1
[M+Na]+	621.12148	234.0
[M-H]-	597.12498	233.2
[M+NH4]+	616.16608	242.3
[M+K]+	637.09542	225.2
[M+H-H2O]+	581.12952	230.1
[M+HCOO]-	643.13046	232.4
[M+CH3COO]-	657.14611	254.4
[M+Na-2H]-	619.10693	215.6
[M]+	598.13171	224.8
[M]-	598.13281	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.13954

222.1

[M+Na]+

621.12148

234.0

[M-H]-

597.12498

233.2

[M+NH4]+

616.16608

242.3

[M+K]+

637.09542

225.2

[M+H-H2O]+

581.12952

230.1

[M+HCOO]-

643.13046

232.4

[M+CH3COO]-

657.14611

254.4

[M+Na-2H]-

619.10693

215.6

[M]+

598.13171

224.8

[M]-

598.13281

224.8

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

Chembl284749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe