CID 127928

Cdp-840

Structural Information

Molecular Formula
C25H27NO2
SMILES
COC1=C(C=C(C=C1)[C@H](CC2=CC=NC=C2)C3=CC=CC=C3)OC4CCCC4
InChI
InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3/t23-/m1/s1
InChIKey
UTUUPXBCDMQYRR-HSZRJFAPSA-N
Compound name
4-[(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

1966
Patents

373.2042 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.211476 192.4
[M+Na]+ 396.193418 195.7
[M-H]- 372.196924 202.5
[M+NH4]+ 391.238023 203.4
[M+K]+ 412.167358 190.2
[M+H-H2O]+ 356.201460 181.0
[M+HCOO]- 418.202401 211.4
[M+CH3COO]- 432.218051 201.1
[M+Na-2H]- 394.178866 191.6
[M]+ 373.20365142 190.9
[M]- 373.20474858 190.9
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