3,5-diferuloylquinic acid (C27H28O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C([C@@H](CC(C2)(O)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O

InChI

InChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35,26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12,21-22,25,28-29,32,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t21-,22-,25?,27?/m1/s1

InChIKey

MOMSOBSYYRIFOP-MTGINRALSA-N

Compound name

trans-(3R,5R)-1,4-dihydroxy-3,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-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]+	545.165376	219.5
[M+Na]+	567.147318	221.4
[M-H]-	543.150824	221.8
[M+NH4]+	562.191923	221.9
[M+K]+	583.121258	221.0
[M+H-H2O]+	527.155360	210.9
[M+HCOO]-	589.156301	228.4
[M+CH3COO]-	603.171951	239.8
[M+Na-2H]-	565.132766	214.1
[M]+	544.15755142	222.1
[M]-	544.15864858	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.165376

219.5

[M+Na]+

567.147318

221.4

[M-H]-

543.150824

221.8

[M+NH4]+

562.191923

221.9

[M+K]+

583.121258

221.0

[M+H-H2O]+

527.155360

210.9

[M+HCOO]-

589.156301

228.4

[M+CH3COO]-

603.171951

239.8

[M+Na-2H]-

565.132766

214.1

[M]+

544.15755142

222.1

[M]-

544.15864858

222.1

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

3,5-diferuloylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe