PubChemLite - Schembl9780868 (C24H25N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3=CC=CC=C3C4=CC=CC=C4)O

InChI

InChI=1S/C24H25N3O5/c1-2-15-14-27(24(31)26-22(15)29)21-12-19(28)20(32-21)13-25-23(30)18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,14,19-21,28H,2,12-13H2,1H3,(H,25,30)(H,26,29,31)/t19-,20+,21+/m0/s1

InChIKey

RJXFJSVDKNROFF-PWRODBHTSA-N

Compound name

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

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]+	436.18668	204.2
[M+Na]+	458.16862	210.1
[M-H]-	434.17212	213.0
[M+NH4]+	453.21322	209.1
[M+K]+	474.14256	204.8
[M+H-H2O]+	418.17666	193.3
[M+HCOO]-	480.17760	220.3
[M+CH3COO]-	494.19325	227.1
[M+Na-2H]-	456.15407	202.1
[M]+	435.17885	203.4
[M]-	435.17995	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.18668

204.2

[M+Na]+

458.16862

210.1

[M-H]-

434.17212

213.0

[M+NH4]+

453.21322

209.1

[M+K]+

474.14256

204.8

[M+H-H2O]+

418.17666

193.3

[M+HCOO]-

480.17760

220.3

[M+CH3COO]-

494.19325

227.1

[M+Na-2H]-

456.15407

202.1

[M]+

435.17885

203.4

[M]-

435.17995

203.4

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

Schembl9780868

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe