CID 162137

Brovanexine hydrochloride

Structural Information

Molecular Formula
C24H28Br2N2O4
SMILES
CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2Br)Br)CN(C)C3CCCCC3)OC
InChI
InChI=1S/C24H28Br2N2O4/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19/h9-13,19H,4-8,14H2,1-3H3,(H,27,30)
InChIKey
DQTRREPKGJIABH-UHFFFAOYSA-N
Compound name
[4-[[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

48
Patents

566.04156 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.04884 207.3
[M+Na]+ 589.03078 210.9
[M-H]- 565.03428 217.5
[M+NH4]+ 584.07538 216.5
[M+K]+ 605.00472 196.9
[M+H-H2O]+ 549.03882 210.6
[M+HCOO]- 611.03976 218.8
[M+CH3COO]- 625.05541 247.9
[M+Na-2H]- 587.01623 205.1
[M]+ 566.04101 240.4
[M]- 566.04211 240.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe