CID 118277795

1802431-24-8

Structural Information

Molecular Formula
C16H19F2N5O
SMILES
C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N
InChI
InChI=1S/C16H19F2N5O/c1-9-3-2-4-11(19)12-7-10(5-6-20-12)14-13(22-15(9)24)8-21-23(14)16(17)18/h5-9,11,16H,2-4,19H2,1H3,(H,22,24)/t9-,11+/m1/s1
InChIKey
SJFDPTNYLWIEKA-KOLCDFICSA-N
Compound name
(9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

335.15576 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.16304 176.7
[M+Na]+ 358.14498 185.1
[M-H]- 334.14848 169.8
[M+NH4]+ 353.18958 185.9
[M+K]+ 374.11892 179.6
[M+H-H2O]+ 318.15302 169.6
[M+HCOO]- 380.15396 185.8
[M+CH3COO]- 394.16961 183.5
[M+Na-2H]- 356.13043 176.1
[M]+ 335.15521 168.3
[M]- 335.15631 168.3
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

patents stripe