CID 466200

N-[(1s,2r,3r,4s)-1-benzyl-2,3-dihydroxy-4-[[3-methyl-2-[2-(2-pyridyl)ethylsulfonylamino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[2-(2-pyridyl)ethylsulfonylamino]butanamide

Structural Information

Molecular Formula
C42H56N6O8S2
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)CCC3=CC=CC=N3)O)O)NS(=O)(=O)CCC4=CC=CC=N4
InChI
InChI=1S/C42H56N6O8S2/c1-29(2)37(47-57(53,54)25-21-33-19-11-13-23-43-33)41(51)45-35(27-31-15-7-5-8-16-31)39(49)40(50)36(28-32-17-9-6-10-18-32)46-42(52)38(30(3)4)48-58(55,56)26-22-34-20-12-14-24-44-34/h5-20,23-24,29-30,35-40,47-50H,21-22,25-28H2,1-4H3,(H,45,51)(H,46,52)/t35-,36-,37?,38?,39+,40+/m0/s1
InChIKey
KLRIZXBSDAYEGJ-CBWSFEMASA-N
Compound name
N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-pyridin-2-ylethylsulfonylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.3601 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.36738 265.8
[M+Na]+ 859.34932 274.5
[M-H]- 835.35282 270.2
[M+NH4]+ 854.39392 271.3
[M+K]+ 875.32326 259.6
[M+H-H2O]+ 819.35736 243.5
[M+HCOO]- 881.35830 272.1
[M+CH3COO]- 895.37395 300.2
[M+Na-2H]- 857.33477 292.5
[M]+ 836.35955 316.1
[M]- 836.36065 316.1
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.