CID 3010272

Chembl513564

Structural Information

Molecular Formula
C31H39N3O2S
SMILES
CC(C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)C4=CN=C(S4)CC5=CC=CC=C5
InChI
InChI=1S/C31H39N3O2S/c1-22(2)30(31(35)36)34-20-26(27(21-34)24-11-7-4-8-12-24)19-33-15-13-25(14-16-33)28-18-32-29(37-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,35,36)/t26-,27+,30+/m0/s1
InChIKey
SGVAGNDDAYRYKV-PVTPYKNESA-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-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

517.2763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.28358 225.4
[M+Na]+ 540.26552 225.8
[M-H]- 516.26902 234.6
[M+NH4]+ 535.31012 229.7
[M+K]+ 556.23946 219.3
[M+H-H2O]+ 500.27356 214.8
[M+HCOO]- 562.27450 230.2
[M+CH3COO]- 576.29015 229.5
[M+Na-2H]- 538.25097 213.2
[M]+ 517.27575 221.6
[M]- 517.27685 221.6
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.