CID 470634

K-42

Structural Information

Molecular Formula
C25H29FN4O4
SMILES
CN1C=C(C(=O)C2=CC(=C(C(=C21)CN(C)C)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O
InChI
InChI=1S/C25H29FN4O4/c1-27(2)14-17-22-16(24(31)18(25(32)33)15-28(22)3)13-19(26)23(17)30-11-9-29(10-12-30)20-7-5-6-8-21(20)34-4/h5-8,13,15H,9-12,14H2,1-4H3,(H,32,33)
InChIKey
KOVGKNZMHASFHP-UHFFFAOYSA-N
Compound name
8-[(dimethylamino)methyl]-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

468.2173 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.22458 216.3
[M+Na]+ 491.20652 222.9
[M-H]- 467.21002 221.5
[M+NH4]+ 486.25112 220.7
[M+K]+ 507.18046 217.7
[M+H-H2O]+ 451.21456 202.8
[M+HCOO]- 513.21550 227.9
[M+CH3COO]- 527.23115 244.0
[M+Na-2H]- 489.19197 213.3
[M]+ 468.21675 216.7
[M]- 468.21785 216.7
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.