CID 479793

8-[(4ar,7as)-3,4,4a,5,7,7a-hexahydro-2h-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C20H22FN3O4
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@@H]5[C@H](C4)OCCN5
InChI
InChI=1S/C20H22FN3O4/c1-10-17-12(11-2-3-11)6-13(20(26)27)19(25)24(17)7-14(21)18(10)23-8-15-16(9-23)28-5-4-22-15/h6-7,11,15-16,22H,2-5,8-9H2,1H3,(H,26,27)/t15-,16+/m1/s1
InChIKey
ITAYDTXYGHMORV-CVEARBPZSA-N
Compound name
8-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

387.15942 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16670 195.7
[M+Na]+ 410.14864 205.2
[M-H]- 386.15214 200.2
[M+NH4]+ 405.19324 199.7
[M+K]+ 426.12258 197.8
[M+H-H2O]+ 370.15668 186.2
[M+HCOO]- 432.15762 203.4
[M+CH3COO]- 446.17327 202.7
[M+Na-2H]- 408.13409 192.3
[M]+ 387.15887 194.6
[M]- 387.15997 194.6
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.