PubChemLite - 3-o-feruloylquinic acid (C17H20O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1

InChIKey

RAGZUCNPTLULOL-KJJWLSQTSA-N

Compound name

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-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]+	369.11800	181.0
[M+Na]+	391.09994	187.7
[M+NH4]+	386.14454	184.2
[M+K]+	407.07388	185.2
[M-H]-	367.10344	178.2
[M+Na-2H]-	389.08539	181.9
[M]+	368.11017	180.5
[M]-	368.11127	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.11800

181.0

[M+Na]+

391.09994

187.7

[M+NH4]+

386.14454

184.2

[M+K]+

407.07388

185.2

[M-H]-

367.10344

178.2

[M+Na-2H]-

389.08539

181.9

[M]+

368.11017

180.5

[M]-

368.11127

180.5

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

3-o-feruloylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe