CID 484888

1-[4-(dimethylaminomethyl)phenyl]-6-fluoro-7-(3-methyl-4-phenyl-piperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C30H31FN4O3
SMILES
CC1CN(CCN1C2=CC=CC=C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN(C)C)F
InChI
InChI=1S/C30H31FN4O3/c1-20-17-33(13-14-34(20)22-7-5-4-6-8-22)28-16-27-24(15-26(28)31)29(36)25(30(37)38)19-35(27)23-11-9-21(10-12-23)18-32(2)3/h4-12,15-16,19-20H,13-14,17-18H2,1-3H3,(H,37,38)
InChIKey
OHMLYYTWWSFXSB-UHFFFAOYSA-N
Compound name
1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(3-methyl-4-phenylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.23804 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.24532 230.3
[M+Na]+ 537.22726 235.8
[M-H]- 513.23076 237.8
[M+NH4]+ 532.27186 231.9
[M+K]+ 553.20120 228.4
[M+H-H2O]+ 497.23530 214.7
[M+HCOO]- 559.23624 240.9
[M+CH3COO]- 573.25189 235.2
[M+Na-2H]- 535.21271 226.8
[M]+ 514.23749 228.0
[M]- 514.23859 228.0
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.