CID 486812

(2r,3r,4r,5r)-2,5-dibenzyloxy-3,4-dihydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]-n'-isobutyl-hexanediamide

Structural Information

Molecular Formula
C33H40N2O7
SMILES
CC(C)CNC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@@H](CC2=CC=CC=C12)O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H40N2O7/c1-21(2)18-34-32(39)30(41-19-22-11-5-3-6-12-22)28(37)29(38)31(42-20-23-13-7-4-8-14-23)33(40)35-27-25-16-10-9-15-24(25)17-26(27)36/h3-16,21,26-31,36-38H,17-20H2,1-2H3,(H,34,39)(H,35,40)/t26-,27+,28-,29-,30-,31-/m1/s1
InChIKey
ZOJZEURDBHCRKJ-SGTOGCSPSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-(2-methylpropyl)-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.28357 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.29085 235.6
[M+Na]+ 599.27279 230.2
[M-H]- 575.27629 239.7
[M+NH4]+ 594.31739 236.9
[M+K]+ 615.24673 229.3
[M+H-H2O]+ 559.28083 226.0
[M+HCOO]- 621.28177 245.7
[M+CH3COO]- 635.29742 256.1
[M+Na-2H]- 597.25824 228.2
[M]+ 576.28302 234.6
[M]- 576.28412 234.6
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.