CID 3013200

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

Structural Information

Molecular Formula
C34H42N4O6S
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=C(C=C(NC4=O)C)C)(C)C)O
InChI
InChI=1S/C34H42N4O6S/c1-20-11-10-12-21(2)29(20)44-18-27(39)37-26(16-24-13-8-7-9-14-24)28(40)33(43)38-19-45-34(5,6)30(38)32(42)35-17-25-22(3)15-23(4)36-31(25)41/h7-15,26,28,30,40H,16-19H2,1-6H3,(H,35,42)(H,36,41)(H,37,39)/t26-,28-,30+/m0/s1
InChIKey
JTAFUOFQXIHTKP-BTIIJPOSSA-N
Compound name
(4R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.28253 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.28981 248.8
[M+Na]+ 657.27175 248.9
[M-H]- 633.27525 255.5
[M+NH4]+ 652.31635 248.8
[M+K]+ 673.24569 245.0
[M+H-H2O]+ 617.27979 239.4
[M+HCOO]- 679.28073 255.1
[M+CH3COO]- 693.29638 268.5
[M+Na-2H]- 655.25720 240.5
[M]+ 634.28198 251.8
[M]- 634.28308 251.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.