PubChemLite - N'-[2-[(4-fluoro-3-methyl-phenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6h-pyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide (C22H27FN6O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)CNC(=O)C2=C(C(=O)N3CCNCC(C3=N2)N(C)C(=O)C(=O)N(C)C)O)F

InChI

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

InChIKey

ZSTKHLUGJTZLJT-UHFFFAOYSA-N

Compound name

N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[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	209.5
[M+Na]+	497.19192	213.3
[M-H]-	473.19542	213.9
[M+NH4]+	492.23652	213.5
[M+K]+	513.16586	217.8
[M+H-H2O]+	457.19996	197.7
[M+HCOO]-	519.20090	222.9
[M+CH3COO]-	533.21655	245.9
[M+Na-2H]-	495.17737	207.3
[M]+	474.20215	206.6
[M]-	474.20325	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.20998

209.5

[M+Na]+

497.19192

213.3

[M-H]-

473.19542

213.9

[M+NH4]+

492.23652

213.5

[M+K]+

513.16586

217.8

[M+H-H2O]+

457.19996

197.7

[M+HCOO]-

519.20090

222.9

[M+CH3COO]-

533.21655

245.9

[M+Na-2H]-

495.17737

207.3

[M]+

474.20215

206.6

[M]-

474.20325

206.6

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

N'-[2-[(4-fluoro-3-methyl-phenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6h-pyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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