PubChemLite - Schembl9780888 (C20H25N3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C(C)OC3=CC=CC=C3)O

InChI

InChI=1S/C20H25N3O6/c1-3-13-11-23(20(27)22-19(13)26)17-9-15(24)16(29-17)10-21-18(25)12(2)28-14-7-5-4-6-8-14/h4-8,11-12,15-17,24H,3,9-10H2,1-2H3,(H,21,25)(H,22,26,27)/t12?,15-,16+,17+/m0/s1

InChIKey

KSUZDPKUYCGMIZ-GUPZPADCSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-phenoxypropanamide

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]+	404.18163	193.8
[M+Na]+	426.16357	198.9
[M-H]-	402.16707	199.4
[M+NH4]+	421.20817	200.3
[M+K]+	442.13751	196.0
[M+H-H2O]+	386.17161	184.2
[M+HCOO]-	448.17255	209.4
[M+CH3COO]-	462.18820	220.8
[M+Na-2H]-	424.14902	191.5
[M]+	403.17380	194.7
[M]-	403.17490	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.18163

193.8

[M+Na]+

426.16357

198.9

[M-H]-

402.16707

199.4

[M+NH4]+

421.20817

200.3

[M+K]+

442.13751

196.0

[M+H-H2O]+

386.17161

184.2

[M+HCOO]-

448.17255

209.4

[M+CH3COO]-

462.18820

220.8

[M+Na-2H]-

424.14902

191.5

[M]+

403.17380

194.7

[M]-

403.17490

194.7

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

Schembl9780888

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe