CID 54717415

Schembl13917394

Structural Information

Molecular Formula
C23H26FN7O6
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC(=N4)C(=O)N(C)CCO)C
InChI
InChI=1S/C23H26FN7O6/c1-23(2)22-27-16(17(33)20(35)30(22)7-9-37-23)19(34)25-11-13-4-5-14(24)10-15(13)31-12-26-18(28-31)21(36)29(3)6-8-32/h4-5,10,12,32-33H,6-9,11H2,1-3H3,(H,25,34)
InChIKey
SOULCBFLJHWIRX-UHFFFAOYSA-N
Compound name
N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-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

8
Patents

515.1929 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.20018 219.7
[M+Na]+ 538.18212 226.5
[M-H]- 514.18562 223.4
[M+NH4]+ 533.22672 220.9
[M+K]+ 554.15606 223.6
[M+H-H2O]+ 498.19016 207.7
[M+HCOO]- 560.19110 230.2
[M+CH3COO]- 574.20675 248.6
[M+Na-2H]- 536.16757 218.8
[M]+ 515.19235 222.7
[M]- 515.19345 222.7
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