CID 470104

Chembl125161

Structural Information

Molecular Formula
C40H44N2O10
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H44N2O10/c1-49-39(47)31(23-27-15-7-3-8-16-27)41-37(45)35(51-25-29-19-11-5-12-20-29)33(43)34(44)36(52-26-30-21-13-6-14-22-30)38(46)42-32(40(48)50-2)24-28-17-9-4-10-18-28/h3-22,31-36,43-44H,23-26H2,1-2H3,(H,41,45)(H,42,46)/t31-,32-,33+,34+,35+,36+/m0/s1
InChIKey
ZMEZVEKRVHZMJM-UWNKZCSISA-N
Compound name
methyl (2S)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

712.2996 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.30688 261.0
[M+Na]+ 735.28882 250.8
[M-H]- 711.29232 266.5
[M+NH4]+ 730.33342 252.7
[M+K]+ 751.26276 253.9
[M+H-H2O]+ 695.29686 247.8
[M+HCOO]- 757.29780 270.1
[M+CH3COO]- 771.31345 278.7
[M+Na-2H]- 733.27427 252.9
[M]+ 712.29905 262.6
[M]- 712.30015 262.6
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.