PubChemLite - Nsc614938 (C35H31N3O4)

Structural Information

Molecular Formula

SMILES

C1CC(OC1COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6

InChI

InChI=1S/C35H31N3O4/c39-33(26-13-5-1-6-14-26)36-31-23-24-38(34(40)37-31)32-22-21-30(42-32)25-41-35(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,23-24,30,32H,21-22,25H2,(H,36,37,39,40)

InChIKey

QLBKLOJMSPQINQ-UHFFFAOYSA-N

Compound name

N-[2-oxo-1-[5-(trityloxymethyl)oxolan-2-yl]pyrimidin-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]+	558.23873	232.0
[M+Na]+	580.22067	233.2
[M-H]-	556.22417	246.6
[M+NH4]+	575.26527	230.6
[M+K]+	596.19461	227.6
[M+H-H2O]+	540.22871	217.0
[M+HCOO]-	602.22965	246.6
[M+CH3COO]-	616.24530	236.7
[M+Na-2H]-	578.20612	232.3
[M]+	557.23090	229.2
[M]-	557.23200	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.23873

232.0

[M+Na]+

580.22067

233.2

[M-H]-

556.22417

246.6

[M+NH4]+

575.26527

230.6

[M+K]+

596.19461

227.6

[M+H-H2O]+

540.22871

217.0

[M+HCOO]-

602.22965

246.6

[M+CH3COO]-

616.24530

236.7

[M+Na-2H]-

578.20612

232.3

[M]+

557.23090

229.2

[M]-

557.23200

229.2

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

Nsc614938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe