CID 461889

Pd 119344

Structural Information

Molecular Formula
C21H25F2N3O3
SMILES
CCNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CC4CC4)F
InChI
InChI=1S/C21H25F2N3O3/c1-2-24-8-13-5-6-25(10-13)19-16(22)7-14-18(17(19)23)26(9-12-3-4-12)11-15(20(14)27)21(28)29/h7,11-13,24H,2-6,8-10H2,1H3,(H,28,29)
InChIKey
ROSRDMGBYZQEHK-UHFFFAOYSA-N
Compound name
1-(cyclopropylmethyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

405.1864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.19368 193.4
[M+Na]+ 428.17562 202.6
[M-H]- 404.17912 198.0
[M+NH4]+ 423.22022 199.2
[M+K]+ 444.14956 194.1
[M+H-H2O]+ 388.18366 183.4
[M+HCOO]- 450.18460 207.9
[M+CH3COO]- 464.20025 228.4
[M+Na-2H]- 426.16107 189.6
[M]+ 405.18585 194.2
[M]- 405.18695 194.2
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

patents stripe