PubChemLite - Schembl2206782 (C24H32FN5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)NCC4CCCCC4

InChI

InChI=1S/C24H32FN5O3/c1-29-11-12-30-22(19(15-29)26-13-16-5-3-2-4-6-16)28-20(21(31)24(30)33)23(32)27-14-17-7-9-18(25)10-8-17/h7-10,16,19,26,31H,2-6,11-15H2,1H3,(H,27,32)

InChIKey

RXSBLVWJDVJIGJ-UHFFFAOYSA-N

Compound name

10-(cyclohexylmethylamino)-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide

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]+	458.25621	212.3
[M+Na]+	480.23815	214.8
[M-H]-	456.24165	216.3
[M+NH4]+	475.28275	215.9
[M+K]+	496.21209	213.8
[M+H-H2O]+	440.24619	198.9
[M+HCOO]-	502.24713	222.3
[M+CH3COO]-	516.26278	216.7
[M+Na-2H]-	478.22360	210.6
[M]+	457.24838	203.3
[M]-	457.24948	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.25621

212.3

[M+Na]+

480.23815

214.8

[M-H]-

456.24165

216.3

[M+NH4]+

475.28275

215.9

[M+K]+

496.21209

213.8

[M+H-H2O]+

440.24619

198.9

[M+HCOO]-

502.24713

222.3

[M+CH3COO]-

516.26278

216.7

[M+Na-2H]-

478.22360

210.6

[M]+

457.24838

203.3

[M]-

457.24948

203.3

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

Schembl2206782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe