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,n,n'-trimethyl-oxamide (C22H27FN6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27FN6O5/c1-26(2)21(33)22(34)28(4)15-12-27(3)9-10-29-18(15)25-16(17(30)20(29)32)19(31)24-11-13-5-7-14(23)8-6-13/h5-8,15,30H,9-12H2,1-4H3,(H,24,31)

InChIKey

ZWQPBDCMXWZEKK-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,N,N'-trimethyloxamide

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]+	475.20998	208.8
[M+Na]+	497.19192	213.1
[M-H]-	473.19542	214.5
[M+NH4]+	492.23652	213.5
[M+K]+	513.16586	218.1
[M+H-H2O]+	457.19996	196.8
[M+HCOO]-	519.20090	223.6
[M+CH3COO]-	533.21655	247.7
[M+Na-2H]-	495.17737	207.1
[M]+	474.20215	207.7
[M]-	474.20325	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.20998

208.8

[M+Na]+

497.19192

213.1

[M-H]-

473.19542

214.5

[M+NH4]+

492.23652

213.5

[M+K]+

513.16586

218.1

[M+H-H2O]+

457.19996

196.8

[M+HCOO]-

519.20090

223.6

[M+CH3COO]-

533.21655

247.7

[M+Na-2H]-

495.17737

207.1

[M]+

474.20215

207.7

[M]-

474.20325

207.7

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,n,n'-trimethyl-oxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe