CID 461893

Pd122642

Structural Information

Molecular Formula
C22H27F2N3O3
SMILES
CCN(CC)CC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C22H27F2N3O3/c1-3-25(4-2)10-13-7-8-26(11-13)20-17(23)9-15-19(18(20)24)27(14-5-6-14)12-16(21(15)28)22(29)30/h9,12-14H,3-8,10-11H2,1-2H3,(H,29,30)
InChIKey
CBVFMVQXIGPNAH-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[3-(diethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

419.20206 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20934 198.1
[M+Na]+ 442.19128 207.0
[M-H]- 418.19478 203.9
[M+NH4]+ 437.23588 203.9
[M+K]+ 458.16522 199.6
[M+H-H2O]+ 402.19932 187.9
[M+HCOO]- 464.20026 212.7
[M+CH3COO]- 478.21591 234.1
[M+Na-2H]- 440.17673 193.1
[M]+ 419.20151 200.4
[M]- 419.20261 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.