CID 486814

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

Structural Information

Molecular Formula
C31H36N2O8
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NCCO)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C31H36N2O8/c34-16-15-32-30(38)28(40-18-20-9-3-1-4-10-20)26(36)27(37)29(41-19-21-11-5-2-6-12-21)31(39)33-25-23-14-8-7-13-22(23)17-24(25)35/h1-14,24-29,34-37H,15-19H2,(H,32,38)(H,33,39)/t24-,25+,26-,27-,28-,29-/m1/s1
InChIKey
QIXZNDPSIHJFJJ-SMVCFURMSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-(2-hydroxyethyl)-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2472 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.25448 227.4
[M+Na]+ 587.23642 222.4
[M-H]- 563.23992 230.5
[M+NH4]+ 582.28102 228.5
[M+K]+ 603.21036 221.5
[M+H-H2O]+ 547.24446 217.9
[M+HCOO]- 609.24540 237.9
[M+CH3COO]- 623.26105 250.1
[M+Na-2H]- 585.22187 222.2
[M]+ 564.24665 226.0
[M]- 564.24775 226.0
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.