CID 516316

Chembl177155

Structural Information

Molecular Formula
C34H44N4O2
SMILES
CC1=NN(C(=C1)C2=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/C34H44N4O2/c1-25-21-32(27-13-7-3-8-14-27)38(35-25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28/h2-3,5-8,11-14,21,28-31,33H,4,9-10,15-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1
InChIKey
FNNDUXYZPVJOBO-KCTCJIHVSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.34644 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.35372 231.8
[M+Na]+ 563.33566 228.9
[M-H]- 539.33916 241.2
[M+NH4]+ 558.38026 231.7
[M+K]+ 579.30960 221.3
[M+H-H2O]+ 523.34370 217.0
[M+HCOO]- 585.34464 235.9
[M+CH3COO]- 599.36029 233.5
[M+Na-2H]- 561.32111 218.4
[M]+ 540.34589 220.3
[M]- 540.34699 220.3
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.