CID 488397

Chembl30188

Structural Information

Molecular Formula
C21H28FN3O3
SMILES
CCNCC1CCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C21H28FN3O3/c1-5-23-10-13-6-7-24(11-13)18-9-17-14(8-16(18)22)19(26)15(20(27)28)12-25(17)21(2,3)4/h8-9,12-13,23H,5-7,10-11H2,1-4H3,(H,27,28)
InChIKey
QPYPHVIKUCZQIL-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

389.21146 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.21874 195.8
[M+Na]+ 412.20068 202.9
[M-H]- 388.20418 198.4
[M+NH4]+ 407.24528 207.0
[M+K]+ 428.17462 197.6
[M+H-H2O]+ 372.20872 186.9
[M+HCOO]- 434.20966 209.4
[M+CH3COO]- 448.22531 224.4
[M+Na-2H]- 410.18613 193.9
[M]+ 389.21091 195.5
[M]- 389.21201 195.5
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