CID 489807

Chembl93229

Structural Information

Molecular Formula
C30H34N2O
SMILES
C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)CC5=CC=CC=C5
InChI
InChI=1S/C30H34N2O/c33-30(20-24-10-4-1-5-11-24)32-22-28(29(23-32)27-14-8-3-9-15-27)21-31-18-16-26(17-19-31)25-12-6-2-7-13-25/h1-15,26,28-29H,16-23H2/t28-,29+/m0/s1
InChIKey
ZNKKMHNVKWDTQP-URLMMPGGSA-N
Compound name
2-phenyl-1-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.26712 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.27440 211.6
[M+Na]+ 461.25634 212.0
[M-H]- 437.25984 221.8
[M+NH4]+ 456.30094 217.7
[M+K]+ 477.23028 204.0
[M+H-H2O]+ 421.26438 197.6
[M+HCOO]- 483.26532 224.1
[M+CH3COO]- 497.28097 216.9
[M+Na-2H]- 459.24179 206.3
[M]+ 438.26657 203.3
[M]- 438.26767 203.3
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.