CID 516363

Chembl170892

Structural Information

Molecular Formula
C34H46N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](CC(C)C)C(=O)O
InChI
InChI=1S/C34H46N4O2/c1-4-38-32(21-30(35-38)20-26-11-7-5-8-12-26)28-15-17-36(18-16-28)22-29-23-37(33(34(39)40)19-25(2)3)24-31(29)27-13-9-6-10-14-27/h5-14,21,25,28-29,31,33H,4,15-20,22-24H2,1-3H3,(H,39,40)/t29-,31+,33+/m0/s1
InChIKey
ZTZVDDZSGANOSN-KCTCJIHVSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.36206 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.36934 235.6
[M+Na]+ 565.35128 234.3
[M-H]- 541.35478 243.1
[M+NH4]+ 560.39588 236.4
[M+K]+ 581.32522 227.1
[M+H-H2O]+ 525.35932 222.1
[M+HCOO]- 587.36026 242.0
[M+CH3COO]- 601.37591 238.1
[M+Na-2H]- 563.33673 222.4
[M]+ 542.36151 230.5
[M]- 542.36261 230.5
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.