CID 516339

Chembl366626

Structural Information

Molecular Formula
C37H50N4O2
SMILES
CCN1C=C(C(=N1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)[C@H](C5CCCCC5)C(=O)O)CCC6=CC=CC=C6
InChI
InChI=1S/C37H50N4O2/c1-2-41-26-32(19-18-28-12-6-3-7-13-28)35(38-41)30-20-22-39(23-21-30)24-33-25-40(27-34(33)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31/h3-4,6-9,12-15,26,30-31,33-34,36H,2,5,10-11,16-25,27H2,1H3,(H,42,43)/t33-,34+,36+/m0/s1
InChIKey
CAJQJFGPPJJDPS-GABYNLOESA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

582.3934 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.40068 243.0
[M+Na]+ 605.38262 238.6
[M-H]- 581.38612 251.7
[M+NH4]+ 600.42722 241.1
[M+K]+ 621.35656 230.5
[M+H-H2O]+ 565.39066 227.6
[M+HCOO]- 627.39160 246.0
[M+CH3COO]- 641.40725 243.4
[M+Na-2H]- 603.36807 228.2
[M]+ 582.39285 232.3
[M]- 582.39395 232.3
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.