CID 3049894

Dtxsid80215630

Structural Information

Molecular Formula
C17H17FN2O3
SMILES
CN1CCC2=C3[C@H]1[C@H](CC(=O)N3C4=C2C=C(C=C4)F)C(=O)OC
InChI
InChI=1S/C17H17FN2O3/c1-19-6-5-10-11-7-9(18)3-4-13(11)20-14(21)8-12(17(22)23-2)15(19)16(10)20/h3-4,7,12,15H,5-6,8H2,1-2H3/t12-,15+/m0/s1
InChIKey
BLNYUNLIJXXTSY-SWLSCSKDSA-N
Compound name
methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1223 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12958 172.4
[M+Na]+ 339.11152 182.4
[M-H]- 315.11502 174.4
[M+NH4]+ 334.15612 189.8
[M+K]+ 355.08546 177.4
[M+H-H2O]+ 299.11956 163.7
[M+HCOO]- 361.12050 186.0
[M+CH3COO]- 375.13615 183.0
[M+Na-2H]- 337.09697 173.9
[M]+ 316.12175 174.0
[M]- 316.12285 174.0
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

No patent data available for this compound.