CID 1626264

172985-40-9

Structural Information

Molecular Formula
C27H23BrN2O4
SMILES
CC(=O)NC1=C(OC2=C1C3=C(COC(C3)(C)C)C(=N2)C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)Br
InChI
InChI=1S/C27H23BrN2O4/c1-15(31)29-23-21-19-13-27(2,3)33-14-20(19)22(16-7-5-4-6-8-16)30-26(21)34-25(23)24(32)17-9-11-18(28)12-10-17/h4-12H,13-14H2,1-3H3,(H,29,31)
InChIKey
YXWZUGIVWVZZCA-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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.0841 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.09138 221.5
[M+Na]+ 541.07332 231.7
[M-H]- 517.07682 235.2
[M+NH4]+ 536.11792 232.5
[M+K]+ 557.04726 222.5
[M+H-H2O]+ 501.08136 218.1
[M+HCOO]- 563.08230 235.5
[M+CH3COO]- 577.09795 231.7
[M+Na-2H]- 539.05877 223.1
[M]+ 518.08355 243.7
[M]- 518.08465 243.7
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.