CID 473025

Chembl443790

Structural Information

Molecular Formula
C31H35N3O5S
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O
InChI
InChI=1S/C31H35N3O5S/c1-19-9-7-10-20(2)24(19)16-32-30(38)26-17-40-18-34(26)31(39)28(36)25(15-22-11-5-4-6-12-22)33-29(37)23-13-8-14-27(35)21(23)3/h4-14,25-26,28,35-36H,15-18H2,1-3H3,(H,32,38)(H,33,37)/t25-,26-,28-/m0/s1
InChIKey
AALDFNHARUKGFO-NSVAZKTRSA-N
Compound name
(4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

561.22974 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.23702 233.7
[M+Na]+ 584.21896 232.9
[M-H]- 560.22246 241.3
[M+NH4]+ 579.26356 235.7
[M+K]+ 600.19290 228.4
[M+H-H2O]+ 544.22700 224.0
[M+HCOO]- 606.22794 242.0
[M+CH3COO]- 620.24359 253.6
[M+Na-2H]- 582.20441 225.3
[M]+ 561.22919 233.2
[M]- 561.23029 233.2
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.