4-o-caffeoylshikimic acid (C16H16O8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1

InChIKey

VTURJKQJEXSKNY-GDDAOPKQSA-N

Compound name

(3R,4S,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexene-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]+	337.091776	171.9
[M+Na]+	359.073718	177.1
[M-H]-	335.077224	172.1
[M+NH4]+	354.118323	181.8
[M+K]+	375.047658	174.1
[M+H-H2O]+	319.081760	165.2
[M+HCOO]-	381.082701	185.1
[M+CH3COO]-	395.098351	199.5
[M+Na-2H]-	357.059166	169.4
[M]+	336.08395142	169.8
[M]-	336.08504858	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.091776

171.9

[M+Na]+

359.073718

177.1

[M-H]-

335.077224

172.1

[M+NH4]+

354.118323

181.8

[M+K]+

375.047658

174.1

[M+H-H2O]+

319.081760

165.2

[M+HCOO]-

381.082701

185.1

[M+CH3COO]-

395.098351

199.5

[M+Na-2H]-

357.059166

169.4

[M]+

336.08395142

169.8

[M]-

336.08504858

169.8

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

4-o-caffeoylshikimic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe