PubChemLite - 105862-10-0 (C35H31N3O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)O

InChI

InChI=1S/C35H31N3O5/c39-29-23-32(38-22-21-31(37-34(38)41)36-33(40)25-13-5-1-6-14-25)43-30(29)24-42-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-22,29-30,32,39H,23-24H2,(H,36,37,40,41)/t29-,30+,32+/m0/s1

InChIKey

KRWWFHKPTRHVMD-XAGDYJCDSA-N

Compound name

N-[1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

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]+	574.23368	233.8
[M+Na]+	596.21562	235.1
[M-H]-	572.21912	247.8
[M+NH4]+	591.26022	231.4
[M+K]+	612.18956	230.0
[M+H-H2O]+	556.22366	219.3
[M+HCOO]-	618.22460	247.3
[M+CH3COO]-	632.24025	238.2
[M+Na-2H]-	594.20107	233.7
[M]+	573.22585	231.3
[M]-	573.22695	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.23368

233.8

[M+Na]+

596.21562

235.1

[M-H]-

572.21912

247.8

[M+NH4]+

591.26022

231.4

[M+K]+

612.18956

230.0

[M+H-H2O]+

556.22366

219.3

[M+HCOO]-

618.22460

247.3

[M+CH3COO]-

632.24025

238.2

[M+Na-2H]-

594.20107

233.7

[M]+

573.22585

231.3

[M]-

573.22695

231.3

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

105862-10-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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