CID 54684180

N'-[8-(cyclopropylmethyl)-2-[(4-fluorophenyl)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
CN(C)C(=O)C(=O)N(C)C1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)CC4CC4
InChI
InChI=1S/C25H31FN6O5/c1-29(2)24(36)25(37)30(3)18-14-31(13-16-4-5-16)10-11-32-21(18)28-19(20(33)23(32)35)22(34)27-12-15-6-8-17(26)9-7-15/h6-9,16,18,33H,4-5,10-14H2,1-3H3,(H,27,34)
InChIKey
WQDQDQSATQJZPA-UHFFFAOYSA-N
Compound name
N'-[8-(cyclopropylmethyl)-2-[(4-fluorophenyl)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

4
Patents

514.234 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.24128 217.8
[M+Na]+ 537.22322 222.0
[M-H]- 513.22672 225.6
[M+NH4]+ 532.26782 216.6
[M+K]+ 553.19716 223.7
[M+H-H2O]+ 497.23126 206.5
[M+HCOO]- 559.23220 232.1
[M+CH3COO]- 573.24785 254.4
[M+Na-2H]- 535.20867 214.9
[M]+ 514.23345 218.6
[M]- 514.23455 218.6
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.