CID 54698317

Chembl563270

Structural Information

Molecular Formula
C18H21FN4O3
SMILES
CC1(C2=NC(=C(C(=O)N2CCCN1)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C18H21FN4O3/c1-18(2)17-22-13(14(24)16(26)23(17)9-3-8-21-18)15(25)20-10-11-4-6-12(19)7-5-11/h4-7,21,24H,3,8-10H2,1-2H3,(H,20,25)
InChIKey
FLPRWHQUZWATIH-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

360.15976 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16704 183.9
[M+Na]+ 383.14898 191.2
[M-H]- 359.15248 185.5
[M+NH4]+ 378.19358 193.6
[M+K]+ 399.12292 190.3
[M+H-H2O]+ 343.15702 173.2
[M+HCOO]- 405.15796 196.5
[M+CH3COO]- 419.17361 214.0
[M+Na-2H]- 381.13443 186.4
[M]+ 360.15921 178.3
[M]- 360.16031 178.3
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.