CID 516365

Chembl352514

Structural Information

Molecular Formula
C34H44N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCC6)C(=O)O
InChI
InChI=1S/C34H44N4O2/c1-2-38-32(21-30(35-38)20-25-10-5-3-6-11-25)27-16-18-36(19-17-27)22-29-23-37(33(34(39)40)28-14-9-15-28)24-31(29)26-12-7-4-8-13-26/h3-8,10-13,21,27-29,31,33H,2,9,14-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1
InChIKey
MVLFEXABAZSRER-KCTCJIHVSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.34644 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.35372 228.9
[M+Na]+ 563.33566 226.1
[M-H]- 539.33916 238.1
[M+NH4]+ 558.38026 223.4
[M+K]+ 579.30960 222.0
[M+H-H2O]+ 523.34370 209.7
[M+HCOO]- 585.34464 234.5
[M+CH3COO]- 599.36029 230.9
[M+Na-2H]- 561.32111 216.1
[M]+ 540.34589 229.6
[M]- 540.34699 229.6
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.