PubChemLite - Methyl chlorogenate (C17H20O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

InChIKey

MZNIJRAPCCELQX-AWOKGZDASA-N

Compound name

methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

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]+	369.11800	179.5
[M+Na]+	391.09994	184.2
[M-H]-	367.10344	179.4
[M+NH4]+	386.14454	190.2
[M+K]+	407.07388	182.4
[M+H-H2O]+	351.10798	173.8
[M+HCOO]-	413.10892	191.1
[M+CH3COO]-	427.12457	204.3
[M+Na-2H]-	389.08539	177.6
[M]+	368.11017	178.4
[M]-	368.11127	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.11800

179.5

[M+Na]+

391.09994

184.2

[M-H]-

367.10344

179.4

[M+NH4]+

386.14454

190.2

[M+K]+

407.07388

182.4

[M+H-H2O]+

351.10798

173.8

[M+HCOO]-

413.10892

191.1

[M+CH3COO]-

427.12457

204.3

[M+Na-2H]-

389.08539

177.6

[M]+

368.11017

178.4

[M]-

368.11127

178.4

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

Methyl chlorogenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe