CID 3054049

70753-04-7

Structural Information

Molecular Formula
C30H37BrN4O
SMILES
CC(C)C(C(=O)N1C=CC2=CC=CC=C2C1C3=CN(C4=CC=CC=C43)CCCN5CCN(CC5)C)Br
InChI
InChI=1S/C30H37BrN4O/c1-22(2)28(31)30(36)35-16-13-23-9-4-5-10-24(23)29(35)26-21-34(27-12-7-6-11-25(26)27)15-8-14-33-19-17-32(3)18-20-33/h4-7,9-13,16,21-22,28-29H,8,14-15,17-20H2,1-3H3
InChIKey
GQFNHODITBKKGD-UHFFFAOYSA-N
Compound name
2-bromo-3-methyl-1-[1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-1H-isoquinolin-2-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2151 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.22238 228.9
[M+Na]+ 571.20432 232.8
[M+NH4]+ 566.24892 231.7
[M+K]+ 587.17826 231.6
[M-H]- 547.20782 231.6
[M+Na-2H]- 569.18977 229.9
[M]+ 548.21455 229.1
[M]- 548.21565 229.1
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.