CID 3013199

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

Structural Information

Molecular Formula
C32H38N4O5S
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)NCC4=CC=CC=N4)(C)C)O
InChI
InChI=1S/C32H38N4O5S/c1-21-11-10-12-22(2)28(21)41-19-26(37)35-25(17-23-13-6-5-7-14-23)27(38)31(40)36-20-42-32(3,4)29(36)30(39)34-18-24-15-8-9-16-33-24/h5-16,25,27,29,38H,17-20H2,1-4H3,(H,34,39)(H,35,37)/t25-,27-,29+/m0/s1
InChIKey
JRBFOBIPTVILCY-MDZVADFISA-N
Compound name
(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.2563 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.26358 239.1
[M+Na]+ 613.24552 238.5
[M-H]- 589.24902 246.5
[M+NH4]+ 608.29012 241.1
[M+K]+ 629.21946 234.8
[M+H-H2O]+ 573.25356 228.8
[M+HCOO]- 635.25450 247.5
[M+CH3COO]- 649.27015 258.8
[M+Na-2H]- 611.23097 233.3
[M]+ 590.25575 241.2
[M]- 590.25685 241.2
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.