5-o-sinapoylquinic acid (C18H22O10)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DTJWTKVKHOJHJK-RVBNATNPSA-N

Compound name

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(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]+	399.12858	184.6
[M+Na]+	421.11052	189.2
[M-H]-	397.11402	184.5
[M+NH4]+	416.15512	194.0
[M+K]+	437.08446	188.3
[M+H-H2O]+	381.11856	178.7
[M+HCOO]-	443.11950	195.8
[M+CH3COO]-	457.13515	211.9
[M+Na-2H]-	419.09597	182.0
[M]+	398.12075	185.7
[M]-	398.12185	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.12858

184.6

[M+Na]+

421.11052

189.2

[M-H]-

397.11402

184.5

[M+NH4]+

416.15512

194.0

[M+K]+

437.08446

188.3

[M+H-H2O]+

381.11856

178.7

[M+HCOO]-

443.11950

195.8

[M+CH3COO]-

457.13515

211.9

[M+Na-2H]-

419.09597

182.0

[M]+

398.12075

185.7

[M]-

398.12185

185.7

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

5-o-sinapoylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe