PubChemLite - Salicyluric beta-d-glucuronide (C15H17NO10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O

InChI

InChI=1S/C15H17NO10/c17-7-4-2-1-3-6(7)13(22)16-5-8(18)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,17,19-21H,5H2,(H,16,22)(H,23,24)/t9-,10-,11+,12-,15+/m0/s1

InChIKey

OEPADIDIUZTYOX-QKZHPOIUSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxybenzoyl)amino]acetyl]oxyoxane-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]+	372.09252	177.5
[M+Na]+	394.07446	180.4
[M-H]-	370.07796	178.0
[M+NH4]+	389.11906	183.8
[M+K]+	410.04840	181.0
[M+H-H2O]+	354.08250	169.9
[M+HCOO]-	416.08344	188.9
[M+CH3COO]-	430.09909	209.6
[M+Na-2H]-	392.05991	175.3
[M]+	371.08469	175.9
[M]-	371.08579	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.09252

177.5

[M+Na]+

394.07446

180.4

[M-H]-

370.07796

178.0

[M+NH4]+

389.11906

183.8

[M+K]+

410.04840

181.0

[M+H-H2O]+

354.08250

169.9

[M+HCOO]-

416.08344

188.9

[M+CH3COO]-

430.09909

209.6

[M+Na-2H]-

392.05991

175.3

[M]+

371.08469

175.9

[M]-

371.08579

175.9

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

Salicyluric beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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