CID 516330

Chembl368517

Structural Information

Molecular Formula
C38H50N4O4
SMILES
CCOC(=O)CN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C38H50N4O4/c1-2-46-36(43)27-42-35(23-33(39-42)22-28-12-6-3-7-13-28)30-18-20-40(21-19-30)24-32-25-41(26-34(32)29-14-8-4-9-15-29)37(38(44)45)31-16-10-5-11-17-31/h3-4,6-9,12-15,23,30-32,34,37H,2,5,10-11,16-22,24-27H2,1H3,(H,44,45)/t32-,34+,37+/m0/s1
InChIKey
RWVHBGCCFQXQBP-XNLCPIGASA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-benzyl-2-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.3832 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.39048 248.8
[M+Na]+ 649.37242 243.3
[M-H]- 625.37592 257.7
[M+NH4]+ 644.41702 244.8
[M+K]+ 665.34636 237.1
[M+H-H2O]+ 609.38046 233.9
[M+HCOO]- 671.38140 251.0
[M+CH3COO]- 685.39705 248.5
[M+Na-2H]- 647.35787 233.6
[M]+ 626.38265 239.8
[M]- 626.38375 239.8
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.