CID 470119

Chembl124093

Structural Information

Molecular Formula
C38H42N4O8
SMILES
CNC(=O)[C@H](C1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C2=CC=CC=C2)C(=O)NC)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H42N4O8/c1-39-35(45)29(27-19-11-5-12-20-27)41-37(47)33(49-23-25-15-7-3-8-16-25)31(43)32(44)34(50-24-26-17-9-4-10-18-26)38(48)42-30(36(46)40-2)28-21-13-6-14-22-28/h3-22,29-34,43-44H,23-24H2,1-2H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t29-,30-,31+,32+,33+,34+/m0/s1
InChIKey
SUXVPHKLQQOPHJ-XLTUSUNSSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

682.3003 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.30758 252.4
[M+Na]+ 705.28952 242.1
[M-H]- 681.29302 258.3
[M+NH4]+ 700.33412 245.1
[M+K]+ 721.26346 244.6
[M+H-H2O]+ 665.29756 239.6
[M+HCOO]- 727.29850 264.1
[M+CH3COO]- 741.31415 280.2
[M+Na-2H]- 703.27497 246.7
[M]+ 682.29975 249.8
[M]- 682.30085 249.8
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

patents stripe