CID 5279780

Piperazine,1-[(7-cyano-4-methoxy-1h-indol-3-yl)oxoacetyl]-4-(1-isoquinolinyl)-

Structural Information

Molecular Formula
C25H21N5O3
SMILES
COC1=C2C(=CNC2=C(C=C1)C#N)C(=O)C(=O)N3CCN(CC3)C4=NC=CC5=CC=CC=C54
InChI
InChI=1S/C25H21N5O3/c1-33-20-7-6-17(14-26)22-21(20)19(15-28-22)23(31)25(32)30-12-10-29(11-13-30)24-18-5-3-2-4-16(18)8-9-27-24/h2-9,15,28H,10-13H2,1H3
InChIKey
WXMQQTYWWGPWHP-UHFFFAOYSA-N
Compound name
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

439.16443 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17171 206.6
[M+Na]+ 462.15365 215.1
[M-H]- 438.15715 207.9
[M+NH4]+ 457.19825 210.8
[M+K]+ 478.12759 204.2
[M+H-H2O]+ 422.16169 187.6
[M+HCOO]- 484.16263 213.9
[M+CH3COO]- 498.17828 211.0
[M+Na-2H]- 460.13910 205.0
[M]+ 439.16388 199.5
[M]- 439.16498 199.5
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.