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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.