CID 516326

Chembl176392

Structural Information

Molecular Formula
C35H46N4O2
SMILES
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/C35H46N4O2/c1-37-33(22-31(36-37)21-26-11-5-2-6-12-26)28-17-19-38(20-18-28)23-30-24-39(25-32(30)27-13-7-3-8-14-27)34(35(40)41)29-15-9-4-10-16-29/h2-3,5-8,11-14,22,28-30,32,34H,4,9-10,15-21,23-25H2,1H3,(H,40,41)/t30-,32+,34+/m0/s1
InChIKey
GSRFNZQXYDIODH-DEIXXNFJSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

554.36206 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.36934 235.6
[M+Na]+ 577.35128 232.2
[M-H]- 553.35478 244.7
[M+NH4]+ 572.39588 234.9
[M+K]+ 593.32522 224.4
[M+H-H2O]+ 537.35932 220.6
[M+HCOO]- 599.36026 239.3
[M+CH3COO]- 613.37591 236.8
[M+Na-2H]- 575.33673 221.7
[M]+ 554.36151 224.3
[M]- 554.36261 224.3
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.