PubChemLite - Megxp0_000449 (C16H20O9)

Structural Information

Molecular Formula

SMILES

CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

InChI

InChI=1S/C16H20O9/c1-23-16-15(22)14(21)13(20)11(25-16)7-24-12(19)5-3-8-2-4-9(17)10(18)6-8/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1

InChIKey

VFMDFTQFGNDIQZ-BJGSYIFTSA-N

Compound name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (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]+	357.11800	177.9
[M+Na]+	379.09994	182.9
[M-H]-	355.10344	178.6
[M+NH4]+	374.14454	186.0
[M+K]+	395.07388	181.6
[M+H-H2O]+	339.10798	170.7
[M+HCOO]-	401.10892	189.6
[M+CH3COO]-	415.12457	203.9
[M+Na-2H]-	377.08539	176.1
[M]+	356.11017	178.3
[M]-	356.11127	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.11800

177.9

[M+Na]+

379.09994

182.9

[M-H]-

355.10344

178.6

[M+NH4]+

374.14454

186.0

[M+K]+

395.07388

181.6

[M+H-H2O]+

339.10798

170.7

[M+HCOO]-

401.10892

189.6

[M+CH3COO]-

415.12457

203.9

[M+Na-2H]-

377.08539

176.1

[M]+

356.11017

178.3

[M]-

356.11127

178.3

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

Megxp0_000449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe