CID 501043

Chembl103343

Structural Information

Molecular Formula
C33H48N2O2
SMILES
C1CCC(CC1)[C@H](CO)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(CCCC5=CC=CC=C5)O
InChI
InChI=1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/t30-,31+,32-/m0/s1
InChIKey
RNBWEUULKWTMAR-QAXCHELISA-N
Compound name
1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.37158 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.37886 229.1
[M+Na]+ 527.36080 224.9
[M-H]- 503.36430 235.2
[M+NH4]+ 522.40540 232.9
[M+K]+ 543.33474 217.2
[M+H-H2O]+ 487.36884 215.2
[M+HCOO]- 549.36978 233.5
[M+CH3COO]- 563.38543 230.6
[M+Na-2H]- 525.34625 220.0
[M]+ 504.37103 216.7
[M]- 504.37213 216.7
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.