CID 470599

Kni-226

Structural Information

Molecular Formula
C38H48N4O6S2
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC(=C3)C4=CC=CC=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C38H48N4O6S2/c1-37(2,3)41-35(46)33-38(4,5)50-24-42(33)36(47)32(44)29(20-25-14-9-7-10-15-25)40-34(45)30(23-49-6)39-31(43)22-48-28-19-13-18-27(21-28)26-16-11-8-12-17-26/h7-19,21,29-30,32-33,44H,20,22-24H2,1-6H3,(H,39,43)(H,40,45)(H,41,46)/t29-,30-,32-,33+/m0/s1
InChIKey
AXWRTAZFOXLKBG-NIRAYWGMSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[[2-(3-phenylphenoxy)acetyl]amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.3015 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.30878 262.2
[M+Na]+ 743.29072 256.0
[M-H]- 719.29422 267.7
[M+NH4]+ 738.33532 259.5
[M+K]+ 759.26466 253.7
[M+H-H2O]+ 703.29876 253.8
[M+HCOO]- 765.29970 262.5
[M+CH3COO]- 779.31535 281.4
[M+Na-2H]- 741.27617 258.4
[M]+ 720.30095 264.7
[M]- 720.30205 264.7
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.