CID 501843

M-(piper-co)-ph-o-ch2co-msa-(2s,3s)-ahpba-thz-nh-tbu

Structural Information

Molecular Formula
C36H49N5O9S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC(=C3)C(=O)N4CCCCC4)O
InChI
InChI=1S/C36H49N5O9S2/c1-36(2,3)39-33(45)29-21-51-23-41(29)35(47)31(43)27(18-24-12-7-5-8-13-24)38-32(44)28(22-52(4,48)49)37-30(42)20-50-26-15-11-14-25(19-26)34(46)40-16-9-6-10-17-40/h5,7-8,11-15,19,27-29,31,43H,6,9-10,16-18,20-23H2,1-4H3,(H,37,42)(H,38,44)(H,39,45)/t27-,28-,29-,31-/m0/s1
InChIKey
SCUDJJCEABVOBV-KECWCRPSSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[[2-[3-(piperidine-1-carbonyl)phenoxy]acetyl]amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.2972 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.30448 256.5
[M+Na]+ 782.28642 246.0
[M-H]- 758.28992 260.0
[M+NH4]+ 777.33102 248.2
[M+K]+ 798.26036 246.8
[M+H-H2O]+ 742.29446 248.9
[M+HCOO]- 804.29540 251.6
[M+CH3COO]- 818.31105 284.5
[M+Na-2H]- 780.27187 270.3
[M]+ 759.29665 285.7
[M]- 759.29775 285.7
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.