PubChemLite - Schembl2205093 (C28H31FN6O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)N(CC4=CC=CC=C4)C(=O)C(=O)N(C)C

InChI

InChI=1S/C28H31FN6O5/c1-32(2)27(39)28(40)35(16-19-7-5-4-6-8-19)21-17-33(3)13-14-34-24(21)31-22(23(36)26(34)38)25(37)30-15-18-9-11-20(29)12-10-18/h4-12,21,36H,13-17H2,1-3H3,(H,30,37)

InChIKey

NYLPOUOTJXOYLP-UHFFFAOYSA-N

Compound name

N'-benzyl-N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N-dimethyloxamide

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]+	551.24128	230.2
[M+Na]+	573.22322	232.9
[M-H]-	549.22672	238.0
[M+NH4]+	568.26782	231.1
[M+K]+	589.19716	236.7
[M+H-H2O]+	533.23126	216.7
[M+HCOO]-	595.23220	243.9
[M+CH3COO]-	609.24785	260.2
[M+Na-2H]-	571.20867	228.1
[M]+	550.23345	228.4
[M]-	550.23455	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.24128

230.2

[M+Na]+

573.22322

232.9

[M-H]-

549.22672

238.0

[M+NH4]+

568.26782

231.1

[M+K]+

589.19716

236.7

[M+H-H2O]+

533.23126

216.7

[M+HCOO]-

595.23220

243.9

[M+CH3COO]-

609.24785

260.2

[M+Na-2H]-

571.20867

228.1

[M]+

550.23345

228.4

[M]-

550.23455

228.4

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

Schembl2205093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe