CID 461888

Pd 118362

Structural Information

Molecular Formula
C22H27F2N3O3
SMILES
CCNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CCCC4)F
InChI
InChI=1S/C22H27F2N3O3/c1-2-25-10-13-7-8-26(11-13)20-17(23)9-15-19(18(20)24)27(14-5-3-4-6-14)12-16(21(15)28)22(29)30/h9,12-14,25H,2-8,10-11H2,1H3,(H,29,30)
InChIKey
YTFLEBJQRSWDNB-UHFFFAOYSA-N
Compound name
1-cyclopentyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

419.20206 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20934 199.3
[M+Na]+ 442.19128 205.4
[M-H]- 418.19478 203.7
[M+NH4]+ 437.23588 210.5
[M+K]+ 458.16522 199.0
[M+H-H2O]+ 402.19932 189.1
[M+HCOO]- 464.20026 212.4
[M+CH3COO]- 478.21591 228.2
[M+Na-2H]- 440.17673 192.2
[M]+ 419.20151 194.9
[M]- 419.20261 194.9
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

patents stripe