CID 479613

Schembl8565118

Structural Information

Molecular Formula
C21H26FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)C(C)(C)N
InChI
InChI=1S/C21H26FN3O3/c1-11-17-14(12-4-5-12)8-15(20(27)28)19(26)25(17)10-16(22)18(11)24-7-6-13(9-24)21(2,3)23/h8,10,12-13H,4-7,9,23H2,1-3H3,(H,27,28)
InChIKey
UKEKVRSZHJJHOC-UHFFFAOYSA-N
Compound name
8-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

387.19583 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.20311 192.1
[M+Na]+ 410.18505 201.6
[M-H]- 386.18855 198.0
[M+NH4]+ 405.22965 198.6
[M+K]+ 426.15899 194.0
[M+H-H2O]+ 370.19309 184.2
[M+HCOO]- 432.19403 205.4
[M+CH3COO]- 446.20968 225.9
[M+Na-2H]- 408.17050 189.1
[M]+ 387.19528 192.7
[M]- 387.19638 192.7
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