CID 489826

Chembl93457

Structural Information

Molecular Formula
C27H34N2O
SMILES
C1CC(C1)C(=O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC=CC=C5
InChI
InChI=1S/C27H34N2O/c30-27(24-12-7-13-24)29-19-25(26(20-29)23-10-5-2-6-11-23)18-28-16-14-22(15-17-28)21-8-3-1-4-9-21/h1-6,8-11,22,24-26H,7,12-20H2/t25-,26+/m0/s1
InChIKey
WMCZIGXXBLMNLT-IZZNHLLZSA-N
Compound name
cyclobutyl-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.26712 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.27440 195.2
[M+Na]+ 425.25634 194.6
[M-H]- 401.25984 204.9
[M+NH4]+ 420.30094 197.2
[M+K]+ 441.23028 191.3
[M+H-H2O]+ 385.26438 177.6
[M+HCOO]- 447.26532 206.3
[M+CH3COO]- 461.28097 201.0
[M+Na-2H]- 423.24179 189.5
[M]+ 402.26657 194.7
[M]- 402.26767 194.7
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.