PubChemLite - Hpph glucuronide (C21H20N2O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)32-18(15(13)26)31-12-8-6-11(7-9-12)21(10-4-2-1-3-5-10)19(29)22-20(30)23-21/h1-9,13-16,18,24-26H,(H,27,28)(H2,22,23,29,30)/t13-,14-,15+,16-,18?,21?/m0/s1

InChIKey

RCYKZSJKDMUDIE-MXYJCWFVSA-N

Compound name

(2S,3S,4S,5R)-6-[4-(2,5-dioxo-4-phenylimidazolidin-4-yl)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]+	445.12416	199.0
[M+Na]+	467.10610	203.1
[M-H]-	443.10960	202.6
[M+NH4]+	462.15070	202.6
[M+K]+	483.08004	200.0
[M+H-H2O]+	427.11414	190.6
[M+HCOO]-	489.11508	205.4
[M+CH3COO]-	503.13073	218.2
[M+Na-2H]-	465.09155	195.6
[M]+	444.11633	193.8
[M]-	444.11743	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.12416

199.0

[M+Na]+

467.10610

203.1

[M-H]-

443.10960

202.6

[M+NH4]+

462.15070

202.6

[M+K]+

483.08004

200.0

[M+H-H2O]+

427.11414

190.6

[M+HCOO]-

489.11508

205.4

[M+CH3COO]-

503.13073

218.2

[M+Na-2H]-

465.09155

195.6

[M]+

444.11633

193.8

[M]-

444.11743

193.8

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

Hpph glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe