CID 466179

N-[1-[[(1s,2s,3s,4s)-1-benzyl-2,3-dihydroxy-4-[[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]morpholine-4-carboxamide

Structural Information

Molecular Formula
C38H56N6O8
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)N3CCOCC3)O)O)NC(=O)N4CCOCC4
InChI
InChI=1S/C38H56N6O8/c1-25(2)31(41-37(49)43-15-19-51-20-16-43)35(47)39-29(23-27-11-7-5-8-12-27)33(45)34(46)30(24-28-13-9-6-10-14-28)40-36(48)32(26(3)4)42-38(50)44-17-21-52-22-18-44/h5-14,25-26,29-34,45-46H,15-24H2,1-4H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)/t29-,30-,31?,32?,33-,34-/m0/s1
InChIKey
CFCLOHKJZTWHBR-NKQRGFSQSA-N
Compound name
N-[1-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.41595 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.42323 271.5
[M+Na]+ 747.40517 269.9
[M-H]- 723.40867 271.4
[M+NH4]+ 742.44977 272.8
[M+K]+ 763.37911 264.4
[M+H-H2O]+ 707.41321 250.2
[M+HCOO]- 769.41415 273.5
[M+CH3COO]- 783.42980 290.4
[M+Na-2H]- 745.39062 300.1
[M]+ 724.41540 307.2
[M]- 724.41650 307.2
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.