CID 54684181

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

Structural Information

Molecular Formula
C25H31FN6O5
SMILES
CC1=C(C=CC(=C1)CNC(=O)C2=C(C(=O)N3CCN(CC(C3=N2)N(C)C(=O)C(=O)N(C)C)C4CC4)O)F
InChI
InChI=1S/C25H31FN6O5/c1-14-11-15(5-8-17(14)26)12-27-22(34)19-20(33)23(35)32-10-9-31(16-6-7-16)13-18(21(32)28-19)30(4)25(37)24(36)29(2)3/h5,8,11,16,18,33H,6-7,9-10,12-13H2,1-4H3,(H,27,34)
InChIKey
HNTPDOSQHSCVMC-UHFFFAOYSA-N
Compound name
N'-[8-cyclopropyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

514.234 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.24128 218.6
[M+Na]+ 537.22322 223.6
[M-H]- 513.22672 226.8
[M+NH4]+ 532.26782 217.7
[M+K]+ 553.19716 225.3
[M+H-H2O]+ 497.23126 207.6
[M+HCOO]- 559.23220 232.8
[M+CH3COO]- 573.24785 255.7
[M+Na-2H]- 535.20867 215.0
[M]+ 514.23345 219.9
[M]- 514.23455 219.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.