CID 488347

Chembl348007

Structural Information

Molecular Formula
C18H22F2N4O3
SMILES
CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC[C@@H](C3)N)C(C)(C)CF)C(=O)O
InChI
InChI=1S/C18H22F2N4O3/c1-9-12-14(25)11(17(26)27)7-24(18(2,3)8-19)15(12)22-16(13(9)20)23-5-4-10(21)6-23/h7,10H,4-6,8,21H2,1-3H3,(H,26,27)/t10-/m0/s1
InChIKey
URMPNTFAJSVTGR-JTQLQIEISA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.166 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17328 191.3
[M+Na]+ 403.15522 200.7
[M-H]- 379.15872 191.7
[M+NH4]+ 398.19982 201.5
[M+K]+ 419.12916 195.0
[M+H-H2O]+ 363.16326 181.6
[M+HCOO]- 425.16420 202.9
[M+CH3COO]- 439.17985 222.6
[M+Na-2H]- 401.14067 188.6
[M]+ 380.16545 189.0
[M]- 380.16655 189.0
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.