CID 16073578

(2s)-n-[(1s,2r)-1-benzyl-3-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-2-[3-[[2-(methoxymethyl)thiazol-4-yl]methyl]-2,4-dioxo-imidazolidin-1-yl]hexanamide

Structural Information

Molecular Formula
C37H51N5O8S2
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)N3CC(=O)N(C3=O)CC4=CSC(=N4)COC
InChI
InChI=1S/C37H51N5O8S2/c1-7-8-14-31(41-22-34(44)42(36(41)46)20-27-24-51-33(38-27)23-49-5)35(45)39-30(19-26-12-10-9-11-13-26)32(43)21-40(25-37(2,3)4)52(47,48)29-17-15-28(50-6)16-18-29/h9-13,15-18,24,30-32,43H,7-8,14,19-23,25H2,1-6H3,(H,39,45)/t30-,31-,32+/m0/s1
InChIKey
OGNXUPXRRXZXFZ-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-4-[2,2-dimethylpropyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

757.31793 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.32521 270.9
[M+Na]+ 780.30715 266.9
[M-H]- 756.31065 278.0
[M+NH4]+ 775.35175 265.7
[M+K]+ 796.28109 265.6
[M+H-H2O]+ 740.31519 262.9
[M+HCOO]- 802.31613 271.9
[M+CH3COO]- 816.33178 286.6
[M+Na-2H]- 778.29260 266.0
[M]+ 757.31738 280.1
[M]- 757.31848 280.1
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.