4-o-feruloyl-d-quinate (C17H20O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O

InChI

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

InChIKey

VTMFDSJJVNQXLT-XQCMRRNBSA-N

Compound name

trans-(3R,5R)-1,3,5-trihydroxy-4-[(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	179.2
[M+Na]+	391.09994	183.8
[M-H]-	367.10344	179.0
[M+NH4]+	386.14454	189.7
[M+K]+	407.07388	182.0
[M+H-H2O]+	351.10798	173.5
[M+HCOO]-	413.10892	190.7
[M+CH3COO]-	427.12457	204.9
[M+Na-2H]-	389.08539	177.3
[M]+	368.11017	178.1
[M]-	368.11127	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.11800

179.2

[M+Na]+

391.09994

183.8

[M-H]-

367.10344

179.0

[M+NH4]+

386.14454

189.7

[M+K]+

407.07388

182.0

[M+H-H2O]+

351.10798

173.5

[M+HCOO]-

413.10892

190.7

[M+CH3COO]-

427.12457

204.9

[M+Na-2H]-

389.08539

177.3

[M]+

368.11017

178.1

[M]-

368.11127

178.1

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

4-o-feruloyl-d-quinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe