CID 1895331

172985-34-1

Structural Information

Molecular Formula
C26H23BrN2O3
SMILES
CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Br)N)CC5=CC=CC=C5)C
InChI
InChI=1S/C26H23BrN2O3/c1-26(2)13-18-19(14-31-26)20(12-15-6-4-3-5-7-15)29-25-21(18)22(28)24(32-25)23(30)16-8-10-17(27)11-9-16/h3-11H,12-14,28H2,1-2H3
InChIKey
QZKKWSFVXBCICK-UHFFFAOYSA-N
Compound name
(3-amino-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.0892 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.09648 211.7
[M+Na]+ 513.07842 218.1
[M+NH4]+ 508.12302 217.1
[M+K]+ 529.05236 215.7
[M-H]- 489.08192 218.9
[M+Na-2H]- 511.06387 215.5
[M]+ 490.08865 214.0
[M]- 490.08975 214.0
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.