CID 3013197

(4r)-3-[(2s,3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-n-(3-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=CN=CC=C4)(C)C)O
InChI
InChI=1S/C32H38N4O5S/c1-21-10-8-11-22(2)28(21)41-19-26(37)35-25(16-23-12-6-5-7-13-23)27(38)31(40)36-20-42-32(3,4)29(36)30(39)34-18-24-14-9-15-33-17-24/h5-15,17,25,27,29,38H,16,18-20H2,1-4H3,(H,34,39)(H,35,37)/t25-,27-,29+/m0/s1
InChIKey
ASAKIZUZWSSKKC-MDZVADFISA-N
Compound name
(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(pyridin-3-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]+ 591.263576 239.1
[M+Na]+ 613.245518 238.5
[M-H]- 589.249024 246.5
[M+NH4]+ 608.290123 241.1
[M+K]+ 629.219458 234.8
[M+H-H2O]+ 573.253560 228.8
[M+HCOO]- 635.254501 247.5
[M+CH3COO]- 649.270151 258.8
[M+Na-2H]- 611.230966 233.3
[M]+ 590.25575142 241.2
[M]- 590.25684858 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.