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

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C\C(=O)OC2C(CC(CC2OC(=O)/C=C\C3=CC(=C(C=C3)O)O)(C(=O)O)O)O)O

InChI

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

InChIKey

RKAYMOSEFYVEJU-XEQVNJCQSA-N

Compound name

3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(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	217.6
[M+Na]+	553.13168	223.6
[M+NH4]+	548.17628	217.7
[M+K]+	569.10562	222.0
[M-H]-	529.13518	215.0
[M+Na-2H]-	551.11713	218.0
[M]+	530.14191	216.9
[M]-	530.14301	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.14974

217.6

[M+Na]+

553.13168

223.6

[M+NH4]+

548.17628

217.7

[M+K]+

569.10562

222.0

[M-H]-

529.13518

215.0

[M+Na-2H]-

551.11713

218.0

[M]+

530.14191

216.9

[M]-

530.14301

216.9

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

3-caffeoyl-4-feruloylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe