CID 488651

Schembl9685705

Structural Information

Molecular Formula
C20H27FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)N(C)C)F)C(=O)O
InChI
InChI=1S/C20H27FN4O3/c1-20(2,3)25-12-14(19(27)28)18(26)13-10-15(21)17(11-16(13)25)23-6-8-24(9-7-23)22(4)5/h10-12H,6-9H2,1-5H3,(H,27,28)
InChIKey
KJIOMULFEKIXRJ-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-[4-(dimethylamino)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

390.20673 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21401 196.0
[M+Na]+ 413.19595 202.9
[M-H]- 389.19945 198.2
[M+NH4]+ 408.24055 204.3
[M+K]+ 429.16989 198.9
[M+H-H2O]+ 373.20399 185.3
[M+HCOO]- 435.20493 206.7
[M+CH3COO]- 449.22058 228.2
[M+Na-2H]- 411.18140 195.6
[M]+ 390.20618 194.8
[M]- 390.20728 194.8
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

patents stripe