PubChemLite - Chlorogenic acid (C16H18O9)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

InChIKey

CWVRJTMFETXNAD-JUHZACGLSA-N

Compound name

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-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]+	355.10238	175.9
[M+Na]+	377.08432	180.5
[M-H]-	353.08782	174.5
[M+NH4]+	372.12892	186.2
[M+K]+	393.05826	178.1
[M+H-H2O]+	337.09236	170.5
[M+HCOO]-	399.09330	186.1
[M+CH3COO]-	413.10895	200.2
[M+Na-2H]-	375.06977	173.9
[M]+	354.09455	172.6
[M]-	354.09565	172.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.10238

175.9

[M+Na]+

377.08432

180.5

[M-H]-

353.08782

174.5

[M+NH4]+

372.12892

186.2

[M+K]+

393.05826

178.1

[M+H-H2O]+

337.09236

170.5

[M+HCOO]-

399.09330

186.1

[M+CH3COO]-

413.10895

200.2

[M+Na-2H]-

375.06977

173.9

[M]+

354.09455

172.6

[M]-

354.09565

172.6

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

Chlorogenic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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