CID 496971

Chembl318909

Structural Information

Molecular Formula
C33H46N2O3
SMILES
C1CCC(CC1)CN2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(CCCC5=CC(=CC=C5)C(=O)O)O
InChI
InChI=1S/C33H46N2O3/c36-32(37)29-15-7-11-26(21-29)12-8-16-33(38)17-19-34(20-18-33)23-30-24-35(22-27-9-3-1-4-10-27)25-31(30)28-13-5-2-6-14-28/h2,5-7,11,13-15,21,27,30-31,38H,1,3-4,8-10,12,16-20,22-25H2,(H,36,37)/t30-,31+/m0/s1
InChIKey
PECQGQFPDDXSPX-IOWSJCHKSA-N
Compound name
3-[3-[1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

518.3508 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.35808 231.7
[M+Na]+ 541.34002 228.4
[M-H]- 517.34352 238.2
[M+NH4]+ 536.38462 235.0
[M+K]+ 557.31396 221.0
[M+H-H2O]+ 501.34806 218.1
[M+HCOO]- 563.34900 236.4
[M+CH3COO]- 577.36465 233.4
[M+Na-2H]- 539.32547 222.2
[M]+ 518.35025 220.4
[M]- 518.35135 220.4
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.