PubChemLite - Schembl4270944 (C15H18N2O7)

Structural Information

Molecular Formula

SMILES

COC(=O)/C=C/C=C/C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O

InChI

InChI=1S/C15H18N2O7/c1-23-13(20)5-3-2-4-9-7-17(15(22)16-14(9)21)12-6-10(19)11(8-18)24-12/h2-5,7,10-12,18-19H,6,8H2,1H3,(H,16,21,22)/b4-2+,5-3+/t10-,11+,12+/m0/s1

InChIKey

DAPPNLBBNIOIPV-YLLJDCHWSA-N

Compound name

methyl (2E,4E)-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]penta-2,4-dienoate

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]+	339.11868	174.5
[M+Na]+	361.10062	182.0
[M-H]-	337.10412	175.7
[M+NH4]+	356.14522	183.9
[M+K]+	377.07456	178.4
[M+H-H2O]+	321.10866	167.0
[M+HCOO]-	383.10960	189.5
[M+CH3COO]-	397.12525	200.9
[M+Na-2H]-	359.08607	172.7
[M]+	338.11085	175.6
[M]-	338.11195	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.11868

174.5

[M+Na]+

361.10062

182.0

[M-H]-

337.10412

175.7

[M+NH4]+

356.14522

183.9

[M+K]+

377.07456

178.4

[M+H-H2O]+

321.10866

167.0

[M+HCOO]-

383.10960

189.5

[M+CH3COO]-

397.12525

200.9

[M+Na-2H]-

359.08607

172.7

[M]+

338.11085

175.6

[M]-

338.11195

175.6

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

Schembl4270944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe