CID 384772

Nsc675208

Structural Information

Molecular Formula
C29H27ClF4N4O6
SMILES
CCOC(=O)C(C(F)(F)F)(NC(=O)C1=CC(=CC=C1)Cl)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C29H27ClF4N4O6/c1-2-44-27(43)28(29(32,33)34,35-25(40)16-4-3-5-17(30)12-16)37-10-8-36(9-11-37)23-14-22-19(13-21(23)31)24(39)20(26(41)42)15-38(22)18-6-7-18/h3-5,12-15,18H,2,6-11H2,1H3,(H,35,40)(H,41,42)
InChIKey
ZWPLFWZKNKBVOQ-UHFFFAOYSA-N
Compound name
7-[4-[2-[(3-chlorobenzoyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.1555 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.16278 236.8
[M+Na]+ 661.14472 242.4
[M-H]- 637.14822 239.1
[M+NH4]+ 656.18932 229.8
[M+K]+ 677.11866 234.9
[M+H-H2O]+ 621.15276 223.7
[M+HCOO]- 683.15370 236.1
[M+CH3COO]- 697.16935 264.0
[M+Na-2H]- 659.13017 233.8
[M]+ 638.15495 236.9
[M]- 638.15605 236.9
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.