CID 461431

Pd125639

Structural Information

Molecular Formula
C17H18F2N4O4
SMILES
C1CN(CC1(CN)O)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)N4CC4)F
InChI
InChI=1S/C17H18F2N4O4/c18-11-5-9-13(12(19)14(11)21-2-1-17(27,7-20)8-21)23(22-3-4-22)6-10(15(9)24)16(25)26/h5-6,27H,1-4,7-8,20H2,(H,25,26)
InChIKey
TYCNASSRSDFAIB-UHFFFAOYSA-N
Compound name
7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-(aziridin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

380.1296 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13688 186.6
[M+Na]+ 403.11882 197.9
[M-H]- 379.12232 189.3
[M+NH4]+ 398.16342 193.1
[M+K]+ 419.09276 190.2
[M+H-H2O]+ 363.12686 178.0
[M+HCOO]- 425.12780 199.0
[M+CH3COO]- 439.14345 219.2
[M+Na-2H]- 401.10427 184.7
[M]+ 380.12905 186.2
[M]- 380.13015 186.2
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.