CID 54684177

Schembl2202296

Structural Information

Molecular Formula
C25H33FN6O5
SMILES
CC(C)CN(C1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C)C(=O)C(=O)N(C)C
InChI
InChI=1S/C25H33FN6O5/c1-15(2)13-32(25(37)24(36)29(3)4)18-14-30(5)10-11-31-21(18)28-19(20(33)23(31)35)22(34)27-12-16-6-8-17(26)9-7-16/h6-9,15,18,33H,10-14H2,1-5H3,(H,27,34)
InChIKey
VMZQFTFCNROULD-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-dimethyl-N'-(2-methylpropyl)oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

516.24963 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.25691 219.8
[M+Na]+ 539.23885 222.6
[M-H]- 515.24235 225.1
[M+NH4]+ 534.28345 222.8
[M+K]+ 555.21279 227.9
[M+H-H2O]+ 499.24689 207.7
[M+HCOO]- 561.24783 232.8
[M+CH3COO]- 575.26348 256.6
[M+Na-2H]- 537.22430 215.9
[M]+ 516.24908 219.1
[M]- 516.25018 219.1
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.