5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-4'-o-glucuronide (C17H20O11)

Structural Information

Molecular Formula

SMILES

C1CC(=O)OC1CC2=CC(=C(C(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7?,11-,12-,13+,15-,17+/m0/s1

InChIKey

ATYNVCXMADLPJQ-YSVLGHOVSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy]-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]+	401.107836	184.9
[M+Na]+	423.089778	188.9
[M-H]-	399.093284	188.6
[M+NH4]+	418.134383	190.5
[M+K]+	439.063718	189.4
[M+H-H2O]+	383.097820	178.7
[M+HCOO]-	445.098761	193.2
[M+CH3COO]-	459.114411	212.4
[M+Na-2H]-	421.075226	180.9
[M]+	400.10001142	184.1
[M]-	400.10110858	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.107836

184.9

[M+Na]+

423.089778

188.9

[M-H]-

399.093284

188.6

[M+NH4]+

418.134383

190.5

[M+K]+

439.063718

189.4

[M+H-H2O]+

383.097820

178.7

[M+HCOO]-

445.098761

193.2

[M+CH3COO]-

459.114411

212.4

[M+Na-2H]-

421.075226

180.9

[M]+

400.10001142

184.1

[M]-

400.10110858

184.1

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

5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-4'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe