PubChemLite - Chembl1823461 (C18H19N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CNNC(=O)C3=CC=NC=C3

InChI

InChI=1S/C18H19N5O6/c1-11-9-23(18(27)21-16(11)25)14-3-2-13(29-14)10-28-15(24)8-20-22-17(26)12-4-6-19-7-5-12/h2-7,9,13-14,20H,8,10H2,1H3,(H,22,26)(H,21,25,27)/t13-,14+/m0/s1

InChIKey

CSAAOMBCPFCSFJ-UONOGXRCSA-N

Compound name

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[2-(pyridine-4-carbonyl)hydrazinyl]acetate

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]+	402.14082	190.1
[M+Na]+	424.12276	195.9
[M-H]-	400.12626	196.1
[M+NH4]+	419.16736	195.2
[M+K]+	440.09670	193.1
[M+H-H2O]+	384.13080	179.0
[M+HCOO]-	446.13174	209.1
[M+CH3COO]-	460.14739	222.3
[M+Na-2H]-	422.10821	191.6
[M]+	401.13299	192.0
[M]-	401.13409	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.14082

190.1

[M+Na]+

424.12276

195.9

[M-H]-

400.12626

196.1

[M+NH4]+

419.16736

195.2

[M+K]+

440.09670

193.1

[M+H-H2O]+

384.13080

179.0

[M+HCOO]-

446.13174

209.1

[M+CH3COO]-

460.14739

222.3

[M+Na-2H]-

422.10821

191.6

[M]+

401.13299

192.0

[M]-

401.13409

192.0

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

Chembl1823461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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