CID 471890

(2s)-n-[4-((2s)-2-{(2s)-3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanoylamino)(1s,4s,2r,3r)-2,3-dihydroxy-5-phenyl-1-benzylpentyl]-2-{(2s)-3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanamide

Structural Information

Molecular Formula
C62H72N6O10
SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C62H72N6O10/c1-41(2)53(67-57(71)51(37-45-27-15-7-16-28-45)65-61(75)77-39-47-31-19-9-20-32-47)59(73)63-49(35-43-23-11-5-12-24-43)55(69)56(70)50(36-44-25-13-6-14-26-44)64-60(74)54(42(3)4)68-58(72)52(38-46-29-17-8-18-30-46)66-62(76)78-40-48-33-21-10-22-34-48/h5-34,41-42,49-56,69-70H,35-40H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,71)(H,68,72)/t49-,50+,51-,52-,53-,54-,55+,56-/m0/s1
InChIKey
MZCNGPVDQIZRIY-BXPGUSKHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1060.531 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5383 313.4
[M+Na]+ 1083.5202 317.6
[M-H]- 1059.5237 324.0
[M+NH4]+ 1078.5648 319.2
[M+K]+ 1099.4942 307.6
[M+H-H2O]+ 1043.5283 285.6
[M+HCOO]- 1105.5292 318.7
[M+CH3COO]- 1119.5449 320.2
[M+Na-2H]- 1081.5057 351.4
[M]+ 1060.5305 370.0
[M]- 1060.5315 370.0
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.