CID 16728331

1-allyl-1-[1-[[(3s,4r)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]-3-phenyl-urea

Structural Information

Molecular Formula
C32H42N4O3
SMILES
C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@]2(C3=CC=CC=C3)O)C(=O)C4CCCC4)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C32H42N4O3/c1-2-19-36(31(38)33-28-15-7-4-8-16-28)29-17-20-34(21-18-29)22-27-23-35(30(37)25-11-9-10-12-25)24-32(27,39)26-13-5-3-6-14-26/h2-8,13-16,25,27,29,39H,1,9-12,17-24H2,(H,33,38)/t27-,32-/m0/s1
InChIKey
NWNUVVMQNYBBLJ-UCGGBYDDSA-N
Compound name
1-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.3257 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.33298 227.5
[M+Na]+ 553.31492 223.8
[M-H]- 529.31842 237.9
[M+NH4]+ 548.35952 232.9
[M+K]+ 569.28886 218.8
[M+H-H2O]+ 513.32296 215.3
[M+HCOO]- 575.32390 238.7
[M+CH3COO]- 589.33955 230.7
[M+Na-2H]- 551.30037 218.7
[M]+ 530.32515 218.0
[M]- 530.32625 218.0
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.