CID 516346

Chembl368757

Structural Information

Molecular Formula
C36H49N5O2
SMILES
CCN1C(=CC(=N1)C2=CC=C(C=C2)CN)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C36H49N5O2/c1-2-41-34(21-33(38-41)28-15-13-26(22-37)14-16-28)29-17-19-39(20-18-29)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-16,21,29-32,35H,2,4,7-8,11-12,17-20,22-25,37H2,1H3,(H,42,43)/t31-,32+,35+/m0/s1
InChIKey
YJMFAXOJBXHJLD-GTXBZULCSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-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

583.3886 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.39588 240.8
[M+Na]+ 606.37782 236.9
[M-H]- 582.38132 249.9
[M+NH4]+ 601.42242 238.7
[M+K]+ 622.35176 229.0
[M+H-H2O]+ 566.38586 226.1
[M+HCOO]- 628.38680 244.7
[M+CH3COO]- 642.40245 241.4
[M+Na-2H]- 604.36327 226.5
[M]+ 583.38805 229.1
[M]- 583.38915 229.1
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.