PubChemLite - Schembl2208851 (C24H26FN5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)NCC4=CC=CC=C4

InChI

InChI=1S/C24H26FN5O3/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/h2-10,19,26,31H,11-15H2,1H3,(H,27,32)

InChIKey

BWYUIOIIRGTATH-UHFFFAOYSA-N

Compound name

10-(benzylamino)-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]+	452.20925	211.0
[M+Na]+	474.19119	216.4
[M-H]-	450.19469	216.3
[M+NH4]+	469.23579	215.1
[M+K]+	490.16513	215.2
[M+H-H2O]+	434.19923	197.9
[M+HCOO]-	496.20017	225.1
[M+CH3COO]-	510.21582	217.0
[M+Na-2H]-	472.17664	212.0
[M]+	451.20142	206.0
[M]-	451.20252	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.20925

211.0

[M+Na]+

474.19119

216.4

[M-H]-

450.19469

216.3

[M+NH4]+

469.23579

215.1

[M+K]+

490.16513

215.2

[M+H-H2O]+

434.19923

197.9

[M+HCOO]-

496.20017

225.1

[M+CH3COO]-

510.21582

217.0

[M+Na-2H]-

472.17664

212.0

[M]+

451.20142

206.0

[M]-

451.20252

206.0

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

Schembl2208851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe