CID 479577

Chembl107379

Structural Information

Molecular Formula
C22H26FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]5CCC[C@H]([C@H]5C4)N
InChI
InChI=1S/C22H26FN3O3/c1-11-19-14(12-5-6-12)7-15(22(28)29)21(27)26(19)10-17(23)20(11)25-8-13-3-2-4-18(24)16(13)9-25/h7,10,12-13,16,18H,2-6,8-9,24H2,1H3,(H,28,29)/t13-,16+,18-/m1/s1
InChIKey
KHOPYWWNINHNHA-RPVQJOFSSA-N
Compound name
8-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

399.19583 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.20311 195.5
[M+Na]+ 422.18505 204.5
[M-H]- 398.18855 201.4
[M+NH4]+ 417.22965 202.1
[M+K]+ 438.15899 196.0
[M+H-H2O]+ 382.19309 186.8
[M+HCOO]- 444.19403 206.6
[M+CH3COO]- 458.20968 203.0
[M+Na-2H]- 420.17050 190.9
[M]+ 399.19528 193.3
[M]- 399.19638 193.3
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

No patent data available for this compound.