PubChemLite - Schembl11209191 (C30H27BrN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H27BrN2O5/c31-17-16-21-19-33(29(36)32-28(21)35)27-18-25(34)26(38-27)20-37-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-17,19,25-27,34H,18,20H2,(H,32,35,36)/b17-16+/t25-,26+,27+/m0/s1

InChIKey

MYAVYWCASQUPHC-LGYKVSGZSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	575.11763	231.7
[M+Na]+	597.09957	238.0
[M-H]-	573.10307	244.2
[M+NH4]+	592.14417	234.6
[M+K]+	613.07351	226.0
[M+H-H2O]+	557.10761	226.9
[M+HCOO]-	619.10855	242.7
[M+CH3COO]-	633.12420	238.7
[M+Na-2H]-	595.08502	231.1
[M]+	574.10980	248.2
[M]-	574.11090	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.11763

231.7

[M+Na]+

597.09957

238.0

[M-H]-

573.10307

244.2

[M+NH4]+

592.14417

234.6

[M+K]+

613.07351

226.0

[M+H-H2O]+

557.10761

226.9

[M+HCOO]-

619.10855

242.7

[M+CH3COO]-

633.12420

238.7

[M+Na-2H]-

595.08502

231.1

[M]+

574.10980

248.2

[M]-

574.11090

248.2

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

Schembl11209191

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe