CID 15954115

Chembl3785422

Structural Information

Molecular Formula
C36H72N2O9
SMILES
CCCCCCCCCCCCNC[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)CNCCCCCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C36H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-27-29(39)31(41)33(43)35(45-27)47-36-34(44)32(42)30(40)28(46-36)26-38-24-22-20-18-16-14-12-10-8-6-4-2/h27-44H,3-26H2,1-2H3/t27-,28-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey
BVWGFCMVZSSSPH-XPMTUQOHSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[(dodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(dodecylamino)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

676.5238 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.53108 273.0
[M+Na]+ 699.51302 265.1
[M-H]- 675.51652 268.7
[M+NH4]+ 694.55762 265.4
[M+K]+ 715.48696 262.4
[M+H-H2O]+ 659.52106 262.1
[M+HCOO]- 721.52200 290.0
[M+CH3COO]- 735.53765 277.0
[M+Na-2H]- 697.49847 261.2
[M]+ 676.52325 265.5
[M]- 676.52435 265.5
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.