CID 3010260

Chembl2112554

Structural Information

Molecular Formula
C33H41N3O2S
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CSC(=N5)C6=CC=CC=C6
InChI
InChI=1S/C33H41N3O2S/c37-33(38)31(26-12-6-2-7-13-26)36-21-28(29(22-36)24-10-4-1-5-11-24)20-35-18-16-25(17-19-35)30-23-39-32(34-30)27-14-8-3-9-15-27/h1,3-5,8-11,14-15,23,25-26,28-29,31H,2,6-7,12-13,16-22H2,(H,37,38)/t28-,29+,31+/m0/s1
InChIKey
HRDRRQHMSIEVHO-ILJQZKEFSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.29193 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.29921 228.6
[M+Na]+ 566.28115 226.7
[M-H]- 542.28465 239.3
[M+NH4]+ 561.32575 230.9
[M+K]+ 582.25509 219.7
[M+H-H2O]+ 526.28919 216.8
[M+HCOO]- 588.29013 230.9
[M+CH3COO]- 602.30578 231.2
[M+Na-2H]- 564.26660 215.7
[M]+ 543.29138 219.2
[M]- 543.29248 219.2
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.