CID 3075240

172985-41-0

Structural Information

Molecular Formula
C27H20BrCl3N2O4
SMILES
CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Br)NC(=O)C(Cl)(Cl)Cl)C5=CC=CC=C5)C
InChI
InChI=1S/C27H20BrCl3N2O4/c1-26(2)12-17-18(13-36-26)20(14-6-4-3-5-7-14)32-24-19(17)21(33-25(35)27(29,30)31)23(37-24)22(34)15-8-10-16(28)11-9-15/h3-11H,12-13H2,1-2H3,(H,33,35)
InChIKey
OCBBQTJOVSMLMP-UHFFFAOYSA-N
Compound name
N-[4-(4-bromobenzoyl)-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl]-2,2,2-trichloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.9672 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.97448 233.3
[M+Na]+ 642.95642 240.4
[M+NH4]+ 638.00102 237.8
[M+K]+ 658.93036 237.0
[M-H]- 618.95992 238.6
[M+Na-2H]- 640.94187 236.1
[M]+ 619.96665 236.0
[M]- 619.96775 236.0
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.