5-(3',5'-dihydroxyphenyl)-gamma-valerolactone-o-glucuronide-o-methyl (C18H22O10)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2=CC(=CC(=C2)O)CC3CCC(=O)O3)O)O)O

InChI

InChI=1S/C18H22O10/c1-25-17(24)16-14(22)13(21)15(23)18(28-16)27-11-6-8(4-9(19)7-11)5-10-2-3-12(20)26-10/h4,6-7,10,13-16,18-19,21-23H,2-3,5H2,1H3/t10?,13-,14-,15+,16-,18?/m0/s1

InChIKey

SNIRJYJBIJKJEM-LQOUNWOVSA-N

Compound name

methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-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]+	399.128576	186.3
[M+Na]+	421.110518	190.4
[M-H]-	397.114024	192.2
[M+NH4]+	416.155123	193.4
[M+K]+	437.084458	191.2
[M+H-H2O]+	381.118560	179.7
[M+HCOO]-	443.119501	197.3
[M+CH3COO]-	457.135151	213.9
[M+Na-2H]-	419.095966	182.9
[M]+	398.12075142	187.3
[M]-	398.12184858	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.128576

186.3

[M+Na]+

421.110518

190.4

[M-H]-

397.114024

192.2

[M+NH4]+

416.155123

193.4

[M+K]+

437.084458

191.2

[M+H-H2O]+

381.118560

179.7

[M+HCOO]-

443.119501

197.3

[M+CH3COO]-

457.135151

213.9

[M+Na-2H]-

419.095966

182.9

[M]+

398.12075142

187.3

[M]-

398.12184858

187.3

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

5-(3',5'-dihydroxyphenyl)-gamma-valerolactone-o-glucuronide-o-methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe