CID 466223

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

Structural Information

Molecular Formula
C44H58N8O6
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)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CN=CC=C4
InChI
InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-20-15-22-45-26-33)41(55)47-35(24-31-16-9-7-10-17-31)39(53)40(54)36(25-32-18-11-8-12-19-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-21-13-14-23-46-34/h7-23,26,29-30,35-40,53-54H,24-25,27-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39-,40-/m0/s1
InChIKey
JTYPFHFYYWQMCY-SOYCAFSMSA-N
Compound name
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.44794 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.45522 277.6
[M+Na]+ 817.43716 281.2
[M-H]- 793.44066 282.2
[M+NH4]+ 812.48176 281.9
[M+K]+ 833.41110 270.1
[M+H-H2O]+ 777.44520 252.4
[M+HCOO]- 839.44614 282.2
[M+CH3COO]- 853.46179 310.8
[M+Na-2H]- 815.42261 310.3
[M]+ 794.44739 330.4
[M]- 794.44849 330.4
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.