CID 54684175

N'-[8-(cyclopropylmethyl)-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
C26H33FN6O5
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)CC4CC4)O)F
InChI
InChI=1S/C26H33FN6O5/c1-15-11-17(7-8-18(15)27)12-28-23(35)20-21(34)24(36)33-10-9-32(13-16-5-6-16)14-19(22(33)29-20)31(4)26(38)25(37)30(2)3/h7-8,11,16,19,34H,5-6,9-10,12-14H2,1-4H3,(H,28,35)
InChIKey
SCUSLUYGJFWIIH-UHFFFAOYSA-N
Compound name
N'-[8-(cyclopropylmethyl)-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

4
Patents

528.24963 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.25691 222.3
[M+Na]+ 551.23885 226.9
[M-H]- 527.24235 230.3
[M+NH4]+ 546.28345 220.9
[M+K]+ 567.21279 228.5
[M+H-H2O]+ 511.24689 211.2
[M+HCOO]- 573.24783 236.2
[M+CH3COO]- 587.26348 258.3
[M+Na-2H]- 549.22430 218.3
[M]+ 528.24908 223.9
[M]- 528.25018 223.9
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.