PubChemLite - Schembl2208607 (C28H37FN6O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)N(CC4CCCCC4)C(=O)C(=O)N(C)C

InChI

InChI=1S/C28H37FN6O5/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/h9-12,19,21,36H,4-8,13-17H2,1-3H3,(H,30,37)

InChIKey

LDDLWALORHXPIL-UHFFFAOYSA-N

Compound name

N'-(cyclohexylmethyl)-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]+	557.28822	230.4
[M+Na]+	579.27016	230.4
[M-H]-	555.27366	236.9
[M+NH4]+	574.31476	230.9
[M+K]+	595.24410	234.3
[M+H-H2O]+	539.27820	216.9
[M+HCOO]-	601.27914	240.2
[M+CH3COO]-	615.29479	261.5
[M+Na-2H]-	577.25561	225.8
[M]+	556.28039	224.7
[M]-	556.28149	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.28822

230.4

[M+Na]+

579.27016

230.4

[M-H]-

555.27366

236.9

[M+NH4]+

574.31476

230.9

[M+K]+

595.24410

234.3

[M+H-H2O]+

539.27820

216.9

[M+HCOO]-

601.27914

240.2

[M+CH3COO]-

615.29479

261.5

[M+Na-2H]-

577.25561

225.8

[M]+

556.28039

224.7

[M]-

556.28149

224.7

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

Schembl2208607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe