CID 3018853

79665-30-8

Structural Information

Molecular Formula
C39H27ClF3N5O5
SMILES
COC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=CC=C(C=C5)NC(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C39H27ClF3N5O5/c1-53-33-18-11-24(37(51)46-31-21-25(39(41,42)43)12-17-30(31)40)20-32(33)47-48-34-28-10-6-5-9-23(28)19-29(35(34)49)38(52)45-27-15-13-26(14-16-27)44-36(50)22-7-3-2-4-8-22/h2-21,49H,1H3,(H,44,50)(H,45,52)(H,46,51)
InChIKey
PWVSVPMRPDQSJD-UHFFFAOYSA-N
Compound name
N-(4-benzamidophenyl)-4-[[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.1653 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.17258 269.7
[M+Na]+ 760.15452 272.9
[M-H]- 736.15802 281.9
[M+NH4]+ 755.19912 266.0
[M+K]+ 776.12846 268.4
[M+H-H2O]+ 720.16256 252.7
[M+HCOO]- 782.16350 283.3
[M+CH3COO]- 796.17915 295.5
[M+Na-2H]- 758.13997 270.3
[M]+ 737.16475 271.4
[M]- 737.16585 271.4
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.