CID 4369379

6((s)-3-benzylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine

Structural Information

Molecular Formula
C30H27N5
SMILES
C1CN(C[C@@H](N1)CC2=CC=CC=C2)C3=NN=C(C(=C3)C4=CC=NC=C4)C5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1
InChIKey
WFSFNKVFXLIZIY-MHZLTWQESA-N
Compound name
6-[(3S)-3-benzylpiperazin-1-yl]-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

457.22665 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.23393 216.8
[M+Na]+ 480.21587 221.0
[M-H]- 456.21937 222.7
[M+NH4]+ 475.26047 216.2
[M+K]+ 496.18981 208.7
[M+H-H2O]+ 440.22391 199.2
[M+HCOO]- 502.22485 225.1
[M+CH3COO]- 516.24050 220.4
[M+Na-2H]- 478.20132 219.6
[M]+ 457.22610 208.6
[M]- 457.22720 208.6
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