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	199.0
[M+Na]+	497.06905	200.5
[M-H]-	473.07255	197.3
[M+NH4]+	492.11365	201.2
[M+K]+	513.04299	200.2
[M+H-H2O]+	457.07709	190.8
[M+HCOO]-	519.07803	208.8
[M+CH3COO]-	533.09368	224.1
[M+Na-2H]-	495.05450	192.3
[M]+	474.07928	200.4
[M]-	474.08038	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.08711

199.0

[M+Na]+

497.06905

200.5

[M-H]-

473.07255

197.3

[M+NH4]+

492.11365

201.2

[M+K]+

513.04299

200.2

[M+H-H2O]+

457.07709

190.8

[M+HCOO]-

519.07803

208.8

[M+CH3COO]-

533.09368

224.1

[M+Na-2H]-

495.05450

192.3

[M]+

474.07928

200.4

[M]-

474.08038

200.4

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

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