PubChemLite - 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,5-dimethyl-1,3,4-oxadiazole-2-carboxamide (C22H24FN7O5)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C(=O)N(C)C2CN(CCN3C2=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C22H24FN7O5/c1-12-26-27-20(35-12)22(34)29(3)15-11-28(2)8-9-30-18(15)25-16(17(31)21(30)33)19(32)24-10-13-4-6-14(23)7-5-13/h4-7,15,31H,8-11H2,1-3H3,(H,24,32)

InChIKey

UAXAYFHMODICFO-UHFFFAOYSA-N

Compound name

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,5-dimethyl-1,3,4-oxadiazole-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]+	486.18956	215.6
[M+Na]+	508.17150	222.4
[M-H]-	484.17500	222.2
[M+NH4]+	503.21610	217.1
[M+K]+	524.14544	224.4
[M+H-H2O]+	468.17954	201.4
[M+HCOO]-	530.18048	227.9
[M+CH3COO]-	544.19613	243.6
[M+Na-2H]-	506.15695	213.4
[M]+	485.18173	215.3
[M]-	485.18283	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18956

215.6

[M+Na]+

508.17150

222.4

[M-H]-

484.17500

222.2

[M+NH4]+

503.21610

217.1

[M+K]+

524.14544

224.4

[M+H-H2O]+

468.17954

201.4

[M+HCOO]-

530.18048

227.9

[M+CH3COO]-

544.19613

243.6

[M+Na-2H]-

506.15695

213.4

[M]+

485.18173

215.3

[M]-

485.18283

215.3

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

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,5-dimethyl-1,3,4-oxadiazole-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe