PubChemLite - Sephchc (C14H16O9)

Structural Information

Molecular Formula

SMILES

C=C(C(=O)O)O[C@H]1C=C[C@@H]([C@H]([C@@H]1O)C(=O)O)C(=O)CCC(=O)O

InChI

InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1

InChIKey

XYCATPIYKOARSZ-OAIFWDMCSA-N

Compound name

(1R,2S,5S,6S)-5-(1-carboxyethenoxy)-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-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]+	329.08672	165.7
[M+Na]+	351.06866	169.0
[M-H]-	327.07216	163.1
[M+NH4]+	346.11326	175.9
[M+K]+	367.04260	168.4
[M+H-H2O]+	311.07670	160.1
[M+HCOO]-	373.07764	177.4
[M+CH3COO]-	387.09329	201.9
[M+Na-2H]-	349.05411	160.5
[M]+	328.07889	164.8
[M]-	328.07999	164.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.08672

165.7

[M+Na]+

351.06866

169.0

[M-H]-

327.07216

163.1

[M+NH4]+

346.11326

175.9

[M+K]+

367.04260

168.4

[M+H-H2O]+

311.07670

160.1

[M+HCOO]-

373.07764

177.4

[M+CH3COO]-

387.09329

201.9

[M+Na-2H]-

349.05411

160.5

[M]+

328.07889

164.8

[M]-

328.07999

164.8

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

Sephchc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe