PubChemLite - Chembl392346 (C15H22N2O7)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)CO)O

InChI

InChI=1S/C15H22N2O7/c1-3-4-5-10(19)24-12-11(20)9(7-18)23-14(12)17-6-8(2)13(21)16-15(17)22/h6,9,11-12,14,18,20H,3-5,7H2,1-2H3,(H,16,21,22)/t9-,11-,12+,14-/m1/s1

InChIKey

VXMLRGBEJAETPQ-SGESHTKJSA-N

Compound name

[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] pentanoate

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]+	343.14998	176.1
[M+Na]+	365.13192	183.8
[M-H]-	341.13542	177.6
[M+NH4]+	360.17652	185.6
[M+K]+	381.10586	181.4
[M+H-H2O]+	325.13996	168.7
[M+HCOO]-	387.14090	190.6
[M+CH3COO]-	401.15655	204.9
[M+Na-2H]-	363.11737	173.7
[M]+	342.14215	179.2
[M]-	342.14325	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.14998

176.1

[M+Na]+

365.13192

183.8

[M-H]-

341.13542

177.6

[M+NH4]+

360.17652

185.6

[M+K]+

381.10586

181.4

[M+H-H2O]+

325.13996

168.7

[M+HCOO]-

387.14090

190.6

[M+CH3COO]-

401.15655

204.9

[M+Na-2H]-

363.11737

173.7

[M]+

342.14215

179.2

[M]-

342.14325

179.2

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

Chembl392346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe