CID 102601005

252317-48-9

Structural Information

Molecular Formula
C28H28N2O
SMILES
CC(C1=CC2=C(C=C1)OCC2)N3CC[C@H](C3)C(C#N)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H28N2O/c1-21(22-12-13-27-23(18-22)15-17-31-27)30-16-14-26(19-30)28(20-29,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,18,21,26H,14-17,19H2,1H3/t21?,26-/m1/s1
InChIKey
NPYLNMONSZSLSP-ZTDHTWSHSA-N
Compound name
2-[(3S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.22015 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22743 205.8
[M+Na]+ 431.20937 218.5
[M+NH4]+ 426.25397 211.0
[M+K]+ 447.18331 209.7
[M-H]- 407.21287 206.4
[M+Na-2H]- 429.19482 210.8
[M]+ 408.21960 207.3
[M]- 408.22070 207.3
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.