CID 16728327

[(3r,4s)-4-[[4-[allyl-[(4-methoxyphenyl)methyl]amino]-1-piperidyl]methyl]-3-hydroxy-3-phenyl-pyrrolidin-1-yl]-cyclopentyl-methanone

Structural Information

Molecular Formula
C33H45N3O3
SMILES
COC1=CC=C(C=C1)CN(CC=C)C2CCN(CC2)C[C@H]3CN(C[C@@]3(C4=CC=CC=C4)O)C(=O)C5CCCC5
InChI
InChI=1S/C33H45N3O3/c1-3-19-35(22-26-13-15-31(39-2)16-14-26)30-17-20-34(21-18-30)23-29-24-36(32(37)27-9-7-8-10-27)25-33(29,38)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,38H,1,7-10,17-25H2,2H3/t29-,33-/m0/s1
InChIKey
KJHLCSBCSKMUHG-ZQAZVOLISA-N
Compound name
cyclopentyl-[(3R,4S)-3-hydroxy-4-[[4-[(4-methoxyphenyl)methyl-prop-2-enylamino]piperidin-1-yl]methyl]-3-phenylpyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.34607 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.35335 231.7
[M+Na]+ 554.33529 229.2
[M-H]- 530.33879 242.0
[M+NH4]+ 549.37989 237.6
[M+K]+ 570.30923 223.6
[M+H-H2O]+ 514.34333 219.2
[M+HCOO]- 576.34427 242.1
[M+CH3COO]- 590.35992 248.1
[M+Na-2H]- 552.32074 221.3
[M]+ 531.34552 224.6
[M]- 531.34662 224.6
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.