PubChemLite - Aldehydo-d-d-glucose (4-oxo-6-phenylpyrimidin-2-yl)hydrazone (C16H20N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC(=O)NC(=N2)N/N=C/[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

InChI

InChI=1S/C16H20N4O6/c21-8-12(23)15(26)14(25)11(22)7-17-20-16-18-10(6-13(24)19-16)9-4-2-1-3-5-9/h1-7,11-12,14-15,21-23,25-26H,8H2,(H2,18,19,20,24)/b17-7+/t11-,12+,14+,15+/m0/s1

InChIKey

QMGYOYUTNFRHPL-KNPYULPASA-N

Compound name

2-[(2E)-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one

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]+	365.14556	179.8
[M+Na]+	387.12750	181.7
[M-H]-	363.13100	177.2
[M+NH4]+	382.17210	184.5
[M+K]+	403.10144	178.5
[M+H-H2O]+	347.13554	170.6
[M+HCOO]-	409.13648	193.0
[M+CH3COO]-	423.15213	210.1
[M+Na-2H]-	385.11295	180.2
[M]+	364.13773	175.4
[M]-	364.13883	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.14556

179.8

[M+Na]+

387.12750

181.7

[M-H]-

363.13100

177.2

[M+NH4]+

382.17210

184.5

[M+K]+

403.10144

178.5

[M+H-H2O]+

347.13554

170.6

[M+HCOO]-

409.13648

193.0

[M+CH3COO]-

423.15213

210.1

[M+Na-2H]-

385.11295

180.2

[M]+

364.13773

175.4

[M]-

364.13883

175.4

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

Aldehydo-d-d-glucose (4-oxo-6-phenylpyrimidin-2-yl)hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe