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
1
Annotation Hits

1
References

1
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

literature stripe

Patent stripe

patents stripe