PubChemLite - Nagstatin (C12H17N3O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](N2C1=NC=C2CC(=O)O)CO)O)O

InChI

InChI=1S/C12H17N3O6/c1-5(17)14-9-11(21)10(20)7(4-16)15-6(2-8(18)19)3-13-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,14,17)(H,18,19)/t7-,9-,10+,11-/m1/s1

InChIKey

OBMORLCFLUTVPI-CZULRBLNSA-N

Compound name

2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic 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]+	300.11900	165.3
[M+Na]+	322.10094	171.7
[M-H]-	298.10444	162.4
[M+NH4]+	317.14554	177.9
[M+K]+	338.07488	169.1
[M+H-H2O]+	282.10898	159.3
[M+HCOO]-	344.10992	178.4
[M+CH3COO]-	358.12557	198.7
[M+Na-2H]-	320.08639	164.2
[M]+	299.11117	163.8
[M]-	299.11227	163.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.11900

165.3

[M+Na]+

322.10094

171.7

[M-H]-

298.10444

162.4

[M+NH4]+

317.14554

177.9

[M+K]+

338.07488

169.1

[M+H-H2O]+

282.10898

159.3

[M+HCOO]-

344.10992

178.4

[M+CH3COO]-

358.12557

198.7

[M+Na-2H]-

320.08639

164.2

[M]+

299.11117

163.8

[M]-

299.11227

163.8

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

Nagstatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe