PubChemLite - 2-o-caffeoylglucarate(2-) (C15H16O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O)O

InChI

InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1

InChIKey

OMIXKOJEIRRAJW-CDEBNWADSA-N

Compound name

(2R,3S,4S,5S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyhexanedioic 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]+	373.07655	175.5
[M+Na]+	395.05849	176.6
[M-H]-	371.06199	169.0
[M+NH4]+	390.10309	181.3
[M+K]+	411.03243	177.2
[M+H-H2O]+	355.06653	169.1
[M+HCOO]-	417.06747	183.4
[M+CH3COO]-	431.08312	203.6
[M+Na-2H]-	393.04394	168.4
[M]+	372.06872	173.8
[M]-	372.06982	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.07655

175.5

[M+Na]+

395.05849

176.6

[M-H]-

371.06199

169.0

[M+NH4]+

390.10309

181.3

[M+K]+

411.03243

177.2

[M+H-H2O]+

355.06653

169.1

[M+HCOO]-

417.06747

183.4

[M+CH3COO]-

431.08312

203.6

[M+Na-2H]-

393.04394

168.4

[M]+

372.06872

173.8

[M]-

372.06982

173.8

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

2-o-caffeoylglucarate(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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