4-sinapoylquinic acid (C18H22O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O

InChI

InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,11-,16?,18?/m1/s1

InChIKey

WKRKXTOYTASIOP-YPUOWVPESA-N

Compound name

trans-(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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]+	399.128576	184.6
[M+Na]+	421.110518	189.2
[M-H]-	397.114024	184.5
[M+NH4]+	416.155123	194.0
[M+K]+	437.084458	188.3
[M+H-H2O]+	381.118560	178.7
[M+HCOO]-	443.119501	195.8
[M+CH3COO]-	457.135151	211.9
[M+Na-2H]-	419.095966	182.0
[M]+	398.12075142	185.7
[M]-	398.12184858	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.128576

184.6

[M+Na]+

421.110518

189.2

[M-H]-

397.114024

184.5

[M+NH4]+

416.155123

194.0

[M+K]+

437.084458

188.3

[M+H-H2O]+

381.118560

178.7

[M+HCOO]-

443.119501

195.8

[M+CH3COO]-

457.135151

211.9

[M+Na-2H]-

419.095966

182.0

[M]+

398.12075142

185.7

[M]-

398.12184858

185.7

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

4-sinapoylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe