CID 384774

Nsc675210

Structural Information

Molecular Formula
C28H27ClF4N4O6
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(C(=O)OCC)(C(F)(F)F)NC(=O)C4=CC(=CC=C4)Cl)F)C(=O)O
InChI
InChI=1S/C28H27ClF4N4O6/c1-3-35-15-19(25(40)41)23(38)18-13-20(30)22(14-21(18)35)36-8-10-37(11-9-36)27(28(31,32)33,26(42)43-4-2)34-24(39)16-6-5-7-17(29)12-16/h5-7,12-15H,3-4,8-11H2,1-2H3,(H,34,39)(H,40,41)
InChIKey
DKLYJKHOELTXQL-UHFFFAOYSA-N
Compound name
7-[4-[2-[(3-chlorobenzoyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.1555 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.16278 240.6
[M+Na]+ 649.14472 245.7
[M-H]- 625.14822 240.4
[M+NH4]+ 644.18932 238.4
[M+K]+ 665.11866 240.0
[M+H-H2O]+ 609.15276 226.4
[M+HCOO]- 671.15370 239.0
[M+CH3COO]- 685.16935 263.0
[M+Na-2H]- 647.13017 237.7
[M]+ 626.15495 239.2
[M]- 626.15605 239.2
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.