CID 3010256

Chembl511806

Structural Information

Molecular Formula
C33H41N3O3
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NO5)C6=CC=CC=C6
InChI
InChI=1S/C33H41N3O3/c37-33(38)32(27-14-8-3-9-15-27)36-22-28(29(23-36)24-10-4-1-5-11-24)21-35-18-16-26(17-19-35)31-20-30(34-39-31)25-12-6-2-7-13-25/h1-2,4-7,10-13,20,26-29,32H,3,8-9,14-19,21-23H2,(H,37,38)/t28-,29+,32+/m0/s1
InChIKey
KMJXNUMOUQQANC-NPLMNSEMSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

527.3148 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.32208 226.2
[M+Na]+ 550.30402 223.0
[M-H]- 526.30752 237.3
[M+NH4]+ 545.34862 226.4
[M+K]+ 566.27796 217.5
[M+H-H2O]+ 510.31206 212.7
[M+HCOO]- 572.31300 231.2
[M+CH3COO]- 586.32865 228.7
[M+Na-2H]- 548.28947 214.3
[M]+ 527.31425 215.4
[M]- 527.31535 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.