Ns00117509 (C15H16O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15?/m0/s1

InChIKey

LTGOIJNQWZWJRF-DXCVSUPFSA-N

Compound name

(2S,3S,4S,5R)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-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]+	357.081616	174.2
[M+Na]+	379.063558	178.8
[M-H]-	355.067064	173.7
[M+NH4]+	374.108163	181.1
[M+K]+	395.037498	177.9
[M+H-H2O]+	339.071600	167.3
[M+HCOO]-	401.072541	184.1
[M+CH3COO]-	415.088191	203.0
[M+Na-2H]-	377.049006	171.5
[M]+	356.07379142	172.7
[M]-	356.07488858	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.081616

174.2

[M+Na]+

379.063558

178.8

[M-H]-

355.067064

173.7

[M+NH4]+

374.108163

181.1

[M+K]+

395.037498

177.9

[M+H-H2O]+

339.071600

167.3

[M+HCOO]-

401.072541

184.1

[M+CH3COO]-

415.088191

203.0

[M+Na-2H]-

377.049006

171.5

[M]+

356.07379142

172.7

[M]-

356.07488858

172.7

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

Ns00117509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe