PubChemLite - 3-caffeoylquinic acid lactone (C16H16O8)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H]([C@@H](C[C@]1(C(=O)O2)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1

InChIKey

FXXATDNXMJKMSF-JUHZACGLSA-N

Compound name

[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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]+	337.09178	171.1
[M+Na]+	359.07372	177.8
[M-H]-	335.07722	172.8
[M+NH4]+	354.11832	186.1
[M+K]+	375.04766	175.6
[M+H-H2O]+	319.08176	166.8
[M+HCOO]-	381.08270	183.2
[M+CH3COO]-	395.09835	200.0
[M+Na-2H]-	357.05917	173.0
[M]+	336.08395	171.5
[M]-	336.08505	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.09178

171.1

[M+Na]+

359.07372

177.8

[M-H]-

335.07722

172.8

[M+NH4]+

354.11832

186.1

[M+K]+

375.04766

175.6

[M+H-H2O]+

319.08176

166.8

[M+HCOO]-

381.08270

183.2

[M+CH3COO]-

395.09835

200.0

[M+Na-2H]-

357.05917

173.0

[M]+

336.08395

171.5

[M]-

336.08505

171.5

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

3-caffeoylquinic acid lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe