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]+	531.149736	216.1
[M+Na]+	553.131678	218.0
[M-H]-	529.135184	217.3
[M+NH4]+	548.176283	218.4
[M+K]+	569.105618	217.1
[M+H-H2O]+	513.139720	207.9
[M+HCOO]-	575.140661	223.8
[M+CH3COO]-	589.156311	235.4
[M+Na-2H]-	551.117126	210.7
[M]+	530.14191142	216.7
[M]-	530.14300858	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.149736

216.1

[M+Na]+

553.131678

218.0

[M-H]-

529.135184

217.3

[M+NH4]+

548.176283

218.4

[M+K]+

569.105618

217.1

[M+H-H2O]+

513.139720

207.9

[M+HCOO]-

575.140661

223.8

[M+CH3COO]-

589.156311

235.4

[M+Na-2H]-

551.117126

210.7

[M]+

530.14191142

216.7

[M]-

530.14300858

216.7

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