CID 3010273

Chembl520091

Structural Information

Molecular Formula
C32H39N3O2S
SMILES
C1CC1C[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CN=C(S5)CC6=CC=CC=C6
InChI
InChI=1S/C32H39N3O2S/c36-32(37)29(17-24-11-12-24)35-21-27(28(22-35)25-9-5-2-6-10-25)20-34-15-13-26(14-16-34)30-19-33-31(38-30)18-23-7-3-1-4-8-23/h1-10,19,24,26-29H,11-18,20-22H2,(H,36,37)/t27-,28+,29+/m0/s1
InChIKey
BYTINRYNDVFJIV-ZGIBFIJWSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

529.2763 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.28358 217.0
[M+Na]+ 552.26552 219.1
[M-H]- 528.26902 228.5
[M+NH4]+ 547.31012 216.6
[M+K]+ 568.23946 211.9
[M+H-H2O]+ 512.27356 207.6
[M+HCOO]- 574.27450 224.1
[M+CH3COO]- 588.29015 221.4
[M+Na-2H]- 550.25097 206.6
[M]+ 529.27575 215.0
[M]- 529.27685 215.0
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.