CID 54679989

Schembl5011866

Structural Information

Molecular Formula
C25H29FN8O5
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC(=N4)C(=O)N5CCN(CC5)C)C
InChI
InChI=1S/C25H29FN8O5/c1-25(2)24-29-18(19(35)22(37)33(24)10-11-39-25)21(36)27-13-15-4-5-16(26)12-17(15)34-14-28-20(30-34)23(38)32-8-6-31(3)7-9-32/h4-5,12,14,35H,6-11,13H2,1-3H3,(H,27,36)
InChIKey
BTXFIDOCDUUPLO-UHFFFAOYSA-N
Compound name
N-[[4-fluoro-2-[3-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

540.2245 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.23178 231.0
[M+Na]+ 563.21372 237.4
[M-H]- 539.21722 234.3
[M+NH4]+ 558.25832 228.3
[M+K]+ 579.18766 231.7
[M+H-H2O]+ 523.22176 216.5
[M+HCOO]- 585.22270 234.5
[M+CH3COO]- 599.23835 234.2
[M+Na-2H]- 561.19917 226.6
[M]+ 540.22395 228.9
[M]- 540.22505 228.9
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

patents stripe