CID 123765

Bdf 9148

Structural Information

Molecular Formula
C28H27N3O3
SMILES
C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OCC(COC4=CC=CC5=C4C=C(N5)C#N)O
InChI
InChI=1S/C28H27N3O3/c29-15-22-14-25-26(30-22)12-7-13-27(25)34-19-23(32)18-33-24-16-31(17-24)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,23-24,28,30,32H,16-19H2
InChIKey
KQQFGABYYXEKDM-UHFFFAOYSA-N
Compound name
4-[3-(1-benzhydrylazetidin-3-yl)oxy-2-hydroxypropoxy]-1H-indole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

9
Patents

453.20523 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.21251 211.8
[M+Na]+ 476.19445 220.9
[M+NH4]+ 471.23905 211.3
[M+K]+ 492.16839 212.9
[M-H]- 452.19795 207.5
[M+Na-2H]- 474.17990 214.3
[M]+ 453.20468 210.1
[M]- 453.20578 210.1
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