CID 469551

Pd126065

Structural Information

Molecular Formula
C20H21F2N3O3
SMILES
C1CC1NC2CCN(C2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C20H21F2N3O3/c21-15-7-13-17(25(12-3-4-12)9-14(19(13)26)20(27)28)16(22)18(15)24-6-5-11(8-24)23-10-1-2-10/h7,9-12,23H,1-6,8H2,(H,27,28)
InChIKey
MBDUYHHKIDVUFG-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[3-(cyclopropylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

389.1551 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16238 188.5
[M+Na]+ 412.14432 196.5
[M-H]- 388.14782 195.1
[M+NH4]+ 407.18892 189.1
[M+K]+ 428.11826 188.8
[M+H-H2O]+ 372.15236 180.5
[M+HCOO]- 434.15330 201.3
[M+CH3COO]- 448.16895 194.7
[M+Na-2H]- 410.12977 184.3
[M]+ 389.15455 189.3
[M]- 389.15565 189.3
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.