CID 10929804

Chembl3785969

Structural Information

Molecular Formula
C28H56N2O9
SMILES
CCCCC(CC)CNC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNCC(CC)CCCC)O)O)O)O)O)O
InChI
InChI=1S/C28H56N2O9/c1-5-9-11-17(7-3)13-29-15-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)16-30-14-18(8-4)12-10-6-2/h17-36H,5-16H2,1-4H3/t17?,18?,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
QTSMUCCUYQKHBB-KMCZWAEOSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(2-ethylhexylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

564.39856 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.40584 245.3
[M+Na]+ 587.38778 240.6
[M-H]- 563.39128 242.2
[M+NH4]+ 582.43238 242.4
[M+K]+ 603.36172 240.4
[M+H-H2O]+ 547.39582 236.2
[M+HCOO]- 609.39676 246.6
[M+CH3COO]- 623.41241 257.1
[M+Na-2H]- 585.37323 234.2
[M]+ 564.39801 244.9
[M]- 564.39911 244.9
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

No patent data available for this compound.