CID 456202

Chembl320517

Structural Information

Molecular Formula
C20H22FN3O4
SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4C[C@@H]5CCCN[C@@H]5C4)F)C(=O)O
InChI
InChI=1S/C20H22FN3O4/c1-10-9-28-19-16-12(18(25)13(20(26)27)7-24(10)16)5-14(21)17(19)23-6-11-3-2-4-22-15(11)8-23/h5,7,10-11,15,22H,2-4,6,8-9H2,1H3,(H,26,27)/t10-,11-,15+/m0/s1
InChIKey
SIZJCSXJGWUWFD-ZIBATOQPSA-N
Compound name
(2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

387.15942 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16670 192.3
[M+Na]+ 410.14864 198.9
[M-H]- 386.15214 193.1
[M+NH4]+ 405.19324 201.8
[M+K]+ 426.12258 193.4
[M+H-H2O]+ 370.15668 182.0
[M+HCOO]- 432.15762 196.4
[M+CH3COO]- 446.17327 198.8
[M+Na-2H]- 408.13409 190.1
[M]+ 387.15887 187.7
[M]- 387.15997 187.7
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

No patent data available for this compound.