CID 118277795

(9r,13s)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,15-tetraazatricyclo[12.3.1.02,6]octadeca-1(18),2 (6),4,14,16-pentaen-8-one

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 172.6
[M+Na]+ 358.14498 181.0
[M+NH4]+ 353.18958 176.2
[M+K]+ 374.11892 178.0
[M-H]- 334.14848 169.3
[M+Na-2H]- 356.13043 172.7
[M]+ 335.15521 172.0
[M]- 335.15631 172.0
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