CID 501055

Chembl102826

Structural Information

Molecular Formula
C33H46N2O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)CCCC5=CC=CC=C5
InChI
InChI=1S/C33H46N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,15-16,27,29-32H,3,8-10,13-14,17-25H2,(H,36,37)/t30-,31+,32+/m0/s1
InChIKey
SUKMVMFONPSNRM-DCMFLLSESA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

502.35593 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.36321 227.6
[M+Na]+ 525.34515 222.5
[M-H]- 501.34865 234.7
[M+NH4]+ 520.38975 229.8
[M+K]+ 541.31909 215.2
[M+H-H2O]+ 485.35319 213.7
[M+HCOO]- 547.35413 232.5
[M+CH3COO]- 561.36978 229.2
[M+Na-2H]- 523.33060 216.8
[M]+ 502.35538 215.2
[M]- 502.35648 215.2
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.