CID 102601005

((s)-1-(2-(2,3-dihydro-benzofuran-5-yl)-ethyl)-pyrrolidin-3-yl)-diphenyl-acetonitrile

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 206.4
[M+Na]+ 431.20937 213.3
[M-H]- 407.21287 214.5
[M+NH4]+ 426.25397 215.8
[M+K]+ 447.18331 202.8
[M+H-H2O]+ 391.21741 190.0
[M+HCOO]- 453.21835 217.5
[M+CH3COO]- 467.23400 212.6
[M+Na-2H]- 429.19482 203.4
[M]+ 408.21960 197.8
[M]- 408.22070 197.8
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.