CID 482850

(2r,3s,4s,5r)-n2,n5-bis[(1s)-1-benzyl-2-[[(1s)-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]amino]-2-oxo-ethyl]-3,4-dibenzyloxy-tetrahydrofuran-2,5-dicarboxamide

Structural Information

Molecular Formula
C60H68N8O9
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]3[C@H]([C@@H]([C@@H](O3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)NCC5=CC=CC=N5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C60H68N8O9/c1-39(2)49(57(71)63-35-45-29-17-19-31-61-45)67-55(69)47(33-41-21-9-5-10-22-41)65-59(73)53-51(75-37-43-25-13-7-14-26-43)52(76-38-44-27-15-8-16-28-44)54(77-53)60(74)66-48(34-42-23-11-6-12-24-42)56(70)68-50(40(3)4)58(72)64-36-46-30-18-20-32-62-46/h5-32,39-40,47-54H,33-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)(H,67,69)(H,68,70)/t47-,48-,49-,50-,51-,52-,53+,54+/m0/s1
InChIKey
OCECEDQWPMQXFY-AYTYRCCSSA-N
Compound name
(2R,3S,4S,5R)-2-N,5-N-bis[(2S)-1-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-bis(phenylmethoxy)oxolane-2,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1044.511 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.5183 311.0
[M+Na]+ 1067.5002 316.1
[M-H]- 1043.5037 317.7
[M+NH4]+ 1062.5448 316.1
[M+K]+ 1083.4742 308.3
[M+H-H2O]+ 1027.5083 285.4
[M+HCOO]- 1089.5092 315.6
[M+CH3COO]- 1103.5249 317.1
[M+Na-2H]- 1065.4857 341.2
[M]+ 1044.5105 363.0
[M]- 1044.5115 363.0
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.