CID 465917

Chembl277730

Structural Information

Molecular Formula
C21H26FN3O3
SMILES
CC(C)NCC1CCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C21H26FN3O3/c1-12(2)23-9-13-5-6-24(10-13)19-8-18-15(7-17(19)22)20(26)16(21(27)28)11-25(18)14-3-4-14/h7-8,11-14,23H,3-6,9-10H2,1-2H3,(H,27,28)
InChIKey
RILZGKZVARWTMN-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.19583 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.20311 190.4
[M+Na]+ 410.18505 198.6
[M-H]- 386.18855 196.3
[M+NH4]+ 405.22965 196.7
[M+K]+ 426.15899 191.2
[M+H-H2O]+ 370.19309 181.5
[M+HCOO]- 432.19403 205.2
[M+CH3COO]- 446.20968 225.5
[M+Na-2H]- 408.17050 186.9
[M]+ 387.19528 191.4
[M]- 387.19638 191.4
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.