PubChemLite - Ns00117723 (C17H20N2O9)

Structural Information

Molecular Formula

SMILES

CCC1(C(=O)N(C(=O)N1)C2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O

InChI

InChI=1S/C17H20N2O9/c1-2-17(7-3-5-8(20)6-4-7)15(26)19(16(27)18-17)13-11(23)9(21)10(22)12(28-13)14(24)25/h3-6,9-13,20-23H,2H2,1H3,(H,18,27)(H,24,25)/t9-,10-,11+,12-,13?,17?/m0/s1

InChIKey

UXNQYGATIZUCQK-NSOBYCPISA-N

Compound name

(2S,3S,4S,5R)-6-[4-ethyl-4-(4-hydroxyphenyl)-2,5-dioxoimidazolidin-1-yl]-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]+	397.12416	187.6
[M+Na]+	419.10610	193.3
[M-H]-	395.10960	188.4
[M+NH4]+	414.15070	194.2
[M+K]+	435.08004	190.9
[M+H-H2O]+	379.11414	181.3
[M+HCOO]-	441.11508	194.1
[M+CH3COO]-	455.13073	211.2
[M+Na-2H]-	417.09155	183.4
[M]+	396.11633	184.0
[M]-	396.11743	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.12416

187.6

[M+Na]+

419.10610

193.3

[M-H]-

395.10960

188.4

[M+NH4]+

414.15070

194.2

[M+K]+

435.08004

190.9

[M+H-H2O]+

379.11414

181.3

[M+HCOO]-

441.11508

194.1

[M+CH3COO]-

455.13073

211.2

[M+Na-2H]-

417.09155

183.4

[M]+

396.11633

184.0

[M]-

396.11743

184.0

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

Ns00117723

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe