CID 3013194

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

Structural Information

Molecular Formula
C35H43N3O6S
SMILES
CCOC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=C(C=CC=C4C)C)O)(C)C
InChI
InChI=1S/C35H43N3O6S/c1-6-43-28-18-11-10-17-26(28)20-36-33(41)32-35(4,5)45-22-38(32)34(42)30(40)27(19-25-15-8-7-9-16-25)37-29(39)21-44-31-23(2)13-12-14-24(31)3/h7-18,27,30,32,40H,6,19-22H2,1-5H3,(H,36,41)(H,37,39)/t27-,30-,32+/m0/s1
InChIKey
URNJQEQAKBWLKH-OCUZPWFOSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(2-ethoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.28723 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.29451 251.4
[M+Na]+ 656.27645 249.7
[M-H]- 632.27995 259.5
[M+NH4]+ 651.32105 252.9
[M+K]+ 672.25039 246.8
[M+H-H2O]+ 616.28449 241.3
[M+HCOO]- 678.28543 259.9
[M+CH3COO]- 692.30108 268.1
[M+Na-2H]- 654.26190 243.8
[M]+ 633.28668 255.6
[M]- 633.28778 255.6
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.