PubChemLite - Schembl9780833 (C20H25N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)CCC3=CC=CC=C3)O

InChI

InChI=1S/C20H25N3O5/c1-2-14-12-23(20(27)22-19(14)26)18-10-15(24)16(28-18)11-21-17(25)9-8-13-6-4-3-5-7-13/h3-7,12,15-16,18,24H,2,8-11H2,1H3,(H,21,25)(H,22,26,27)/t15-,16+,18+/m0/s1

InChIKey

XYWFVVRHPJXXKT-LZLYRXPVSA-N

Compound name

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

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]+	388.18668	191.9
[M+Na]+	410.16862	197.6
[M-H]-	386.17212	197.3
[M+NH4]+	405.21322	199.2
[M+K]+	426.14256	193.2
[M+H-H2O]+	370.17666	182.2
[M+HCOO]-	432.17760	208.3
[M+CH3COO]-	446.19325	217.4
[M+Na-2H]-	408.15407	190.4
[M]+	387.17885	191.9
[M]-	387.17995	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.18668

191.9

[M+Na]+

410.16862

197.6

[M-H]-

386.17212

197.3

[M+NH4]+

405.21322

199.2

[M+K]+

426.14256

193.2

[M+H-H2O]+

370.17666

182.2

[M+HCOO]-

432.17760

208.3

[M+CH3COO]-

446.19325

217.4

[M+Na-2H]-

408.15407

190.4

[M]+

387.17885

191.9

[M]-

387.17995

191.9

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

Schembl9780833

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe