CID 1621806

172985-31-8

Structural Information

Molecular Formula
C25H21BrN2O3
SMILES
CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Br)N)C5=CC=CC=C5)C
InChI
InChI=1S/C25H21BrN2O3/c1-25(2)12-17-18(13-30-25)21(14-6-4-3-5-7-14)28-24-19(17)20(27)23(31-24)22(29)15-8-10-16(26)11-9-15/h3-11H,12-13,27H2,1-2H3
InChIKey
CRDMNZWVBWHECP-UHFFFAOYSA-N
Compound name
(3-amino-12,12-dimethyl-8-phenyl-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

476.07355 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.08083 207.1
[M+Na]+ 499.06277 213.8
[M+NH4]+ 494.10737 212.7
[M+K]+ 515.03671 211.6
[M-H]- 475.06627 214.4
[M+Na-2H]- 497.04822 211.2
[M]+ 476.07300 209.5
[M]- 476.07410 209.5
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.