CID 473081

Chembl91697

Structural Information

Molecular Formula
C30H36N2
SMILES
CC(C1=CC=CC=C1)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC=CC=C5
InChI
InChI=1S/C30H36N2/c1-24(25-11-5-2-6-12-25)32-22-29(30(23-32)28-15-9-4-10-16-28)21-31-19-17-27(18-20-31)26-13-7-3-8-14-26/h2-16,24,27,29-30H,17-23H2,1H3/t24?,29-,30+/m0/s1
InChIKey
DFZGSDFUPNOHRU-ZWBSKDEBSA-N
Compound name
4-phenyl-1-[[(3S,4S)-4-phenyl-1-(1-phenylethyl)pyrrolidin-3-yl]methyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.28784 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.29512 208.8
[M+Na]+ 447.27706 209.1
[M-H]- 423.28056 218.9
[M+NH4]+ 442.32166 215.6
[M+K]+ 463.25100 200.9
[M+H-H2O]+ 407.28510 194.9
[M+HCOO]- 469.28604 221.0
[M+CH3COO]- 483.30169 214.3
[M+Na-2H]- 445.26251 203.4
[M]+ 424.28729 199.9
[M]- 424.28839 199.9
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

No patent data available for this compound.