CID 473007

Chembl301525

Structural Information

Molecular Formula
C26H33N3O4S
SMILES
CC1=CC=CC=C1C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C26H33N3O4S/c1-17-10-8-9-13-19(17)23(31)27-20(14-18-11-6-5-7-12-18)22(30)25(33)29-16-34-15-21(29)24(32)28-26(2,3)4/h5-13,20-22,30H,14-16H2,1-4H3,(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1
InChIKey
UYVPMYGVINZDOW-FKBYEOEOSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2-methylbenzoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

483.21918 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.22646 216.8
[M+Na]+ 506.20840 216.0
[M-H]- 482.21190 222.4
[M+NH4]+ 501.25300 222.9
[M+K]+ 522.18234 212.6
[M+H-H2O]+ 466.21644 208.2
[M+HCOO]- 528.21738 225.5
[M+CH3COO]- 542.23303 238.5
[M+Na-2H]- 504.19385 211.2
[M]+ 483.21863 215.8
[M]- 483.21973 215.8
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.