CID 470116

Chembl332554

Structural Information

Molecular Formula
C40H46N4O10
SMILES
CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H46N4O10/c1-41-37(49)31(21-25-13-17-29(45)18-14-25)43-39(51)35(53-23-27-9-5-3-6-10-27)33(47)34(48)36(54-24-28-11-7-4-8-12-28)40(52)44-32(38(50)42-2)22-26-15-19-30(46)20-16-26/h3-20,31-36,45-48H,21-24H2,1-2H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/t31-,32-,33+,34+,35+,36+/m0/s1
InChIKey
ONDYWLYRHWHMDH-UWNKZCSISA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

742.3214 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.32868 263.4
[M+Na]+ 765.31062 267.8
[M-H]- 741.31412 268.2
[M+NH4]+ 760.35522 267.7
[M+K]+ 781.28456 259.5
[M+H-H2O]+ 725.31866 240.3
[M+HCOO]- 787.31960 268.5
[M+CH3COO]- 801.33525 289.7
[M+Na-2H]- 763.29607 295.0
[M]+ 742.32085 304.3
[M]- 742.32195 304.3
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