CID 370946

Nsc644751

Structural Information

Molecular Formula
C27H17F3N2O5
SMILES
C1=CC=C2C(=C1)C(=CC(=O)C2=O)NC3=CC=CC=C3C(=O)CC(=O)C(=O)NC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C27H17F3N2O5/c28-27(29,30)15-6-5-7-16(12-15)31-26(37)24(35)14-22(33)19-10-3-4-11-20(19)32-21-13-23(34)25(36)18-9-2-1-8-17(18)21/h1-13,32H,14H2,(H,31,37)
InChIKey
FMUSAQBCSGFOKE-UHFFFAOYSA-N
Compound name
4-[2-[(3,4-dioxonaphthalen-1-yl)amino]phenyl]-2,4-dioxo-N-[3-(trifluoromethyl)phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.10895 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.11623 216.2
[M+Na]+ 529.09817 221.4
[M-H]- 505.10167 222.3
[M+NH4]+ 524.14277 221.7
[M+K]+ 545.07211 216.1
[M+H-H2O]+ 489.10621 202.9
[M+HCOO]- 551.10715 231.2
[M+CH3COO]- 565.12280 247.8
[M+Na-2H]- 527.08362 215.9
[M]+ 506.10840 212.8
[M]- 506.10950 212.8
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

No patent data available for this compound.