CID 3013191

(4r)-3-[(2s,3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-n-(1-methyl-1-phenyl-ethyl)thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C35H43N3O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C4=CC=CC=C4)(C)C)O
InChI
InChI=1S/C35H43N3O5S/c1-23-14-13-15-24(2)30(23)43-21-28(39)36-27(20-25-16-9-7-10-17-25)29(40)33(42)38-22-44-35(5,6)31(38)32(41)37-34(3,4)26-18-11-8-12-19-26/h7-19,27,29,31,40H,20-22H2,1-6H3,(H,36,39)(H,37,41)/t27-,29-,31+/m0/s1
InChIKey
FCNTWPUAPODLRM-DEDOGFMKSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylpropan-2-yl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.29236 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.29964 247.5
[M+Na]+ 640.28158 245.7
[M-H]- 616.28508 255.5
[M+NH4]+ 635.32618 249.6
[M+K]+ 656.25552 242.6
[M+H-H2O]+ 600.28962 238.1
[M+HCOO]- 662.29056 254.4
[M+CH3COO]- 676.30621 265.0
[M+Na-2H]- 638.26703 241.7
[M]+ 617.29181 249.6
[M]- 617.29291 249.6
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.