PubChemLite - 4-coumaroylshikimic acid (C16H16O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1

InChIKey

GVECSFFLZYNEBO-PDXJTRCTSA-N

Compound name

(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-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]+	321.09688	169.5
[M+Na]+	343.07882	174.6
[M-H]-	319.08232	170.7
[M+NH4]+	338.12342	180.6
[M+K]+	359.05276	171.3
[M+H-H2O]+	303.08686	162.6
[M+HCOO]-	365.08780	184.1
[M+CH3COO]-	379.10345	197.6
[M+Na-2H]-	341.06427	167.9
[M]+	320.08905	167.2
[M]-	320.09015	167.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.09688

169.5

[M+Na]+

343.07882

174.6

[M-H]-

319.08232

170.7

[M+NH4]+

338.12342

180.6

[M+K]+

359.05276

171.3

[M+H-H2O]+

303.08686

162.6

[M+HCOO]-

365.08780

184.1

[M+CH3COO]-

379.10345

197.6

[M+Na-2H]-

341.06427

167.9

[M]+

320.08905

167.2

[M]-

320.09015

167.2

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

4-coumaroylshikimic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe