PubChemLite - Chicoric acid (C22H18O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O

InChI

InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1

InChIKey

YDDGKXBLOXEEMN-IABMMNSOSA-N

Compound name

(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic 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]+	475.08711	201.0
[M+Na]+	497.06905	205.6
[M+NH4]+	492.11365	198.7
[M+K]+	513.04299	208.2
[M-H]-	473.07255	195.2
[M+Na-2H]-	495.05450	198.6
[M]+	474.07928	198.8
[M]-	474.08038	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.08711

201.0

[M+Na]+

497.06905

205.6

[M+NH4]+

492.11365

198.7

[M+K]+

513.04299

208.2

[M-H]-

473.07255

195.2

[M+Na-2H]-

495.05450

198.6

[M]+

474.07928

198.8

[M]-

474.08038

198.8

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

Chicoric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe