PubChemLite - 4-o-caffeoyl-3-o-feruloylquinic acid (C26H26O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C\C(=O)OC2CC(CC(C2OC(=O)/C=C\C3=CC(=C(C=C3)O)O)O)(C(=O)O)O)O

InChI

InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5-,9-4-

InChIKey

SDMADMBVKYOYQN-QWUBYWPLSA-N

Compound name

4-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic 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]+	531.14974	216.1
[M+Na]+	553.13168	218.0
[M-H]-	529.13518	217.3
[M+NH4]+	548.17628	218.4
[M+K]+	569.10562	217.1
[M+H-H2O]+	513.13972	207.9
[M+HCOO]-	575.14066	223.8
[M+CH3COO]-	589.15631	235.4
[M+Na-2H]-	551.11713	210.7
[M]+	530.14191	216.7
[M]-	530.14301	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.14974

216.1

[M+Na]+

553.13168

218.0

[M-H]-

529.13518

217.3

[M+NH4]+

548.17628

218.4

[M+K]+

569.10562

217.1

[M+H-H2O]+

513.13972

207.9

[M+HCOO]-

575.14066

223.8

[M+CH3COO]-

589.15631

235.4

[M+Na-2H]-

551.11713

210.7

[M]+

530.14191

216.7

[M]-

530.14301

216.7

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

4-o-caffeoyl-3-o-feruloylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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