CID 54684178

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

Structural Information

Molecular Formula
C25H33FN6O5
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)C(C)C)O)F
InChI
InChI=1S/C25H33FN6O5/c1-14(2)31-9-10-32-21(18(13-31)30(6)25(37)24(36)29(4)5)28-19(20(33)23(32)35)22(34)27-12-16-7-8-17(26)15(3)11-16/h7-8,11,14,18,33H,9-10,12-13H2,1-6H3,(H,27,34)
InChIKey
SFODFUFXNAICCU-UHFFFAOYSA-N
Compound name
N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-8-propan-2-yl-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

516.24963 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.25691 220.3
[M+Na]+ 539.23885 224.0
[M-H]- 515.24235 226.0
[M+NH4]+ 534.28345 223.6
[M+K]+ 555.21279 229.4
[M+H-H2O]+ 499.24689 208.5
[M+HCOO]- 561.24783 233.3
[M+CH3COO]- 575.26348 258.0
[M+Na-2H]- 537.22430 215.7
[M]+ 516.24908 220.1
[M]- 516.25018 220.1
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.