CID 5190

97730-95-5

Structural Information

Molecular Formula
C29H30N4O2
SMILES
C1CN(CCN1CC(COC2=CC=CC3=C2C=C(N3)C#N)O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H30N4O2/c30-19-24-18-26-27(31-24)12-7-13-28(26)35-21-25(34)20-32-14-16-33(17-15-32)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,25,29,31,34H,14-17,20-21H2
InChIKey
BYBYHCOEAFHGJL-UHFFFAOYSA-N
Compound name
4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

105
References

22
Patents

466.23688 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.24416 220.2
[M+Na]+ 489.22610 233.3
[M+NH4]+ 484.27070 223.0
[M+K]+ 505.20004 222.9
[M-H]- 465.22960 218.4
[M+Na-2H]- 487.21155 224.8
[M]+ 466.23633 220.8
[M]- 466.23743 220.8
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