CID 10907874

Chembl3787184

Structural Information

Molecular Formula
C28H56N2O9
SMILES
CCCCCCCCNC[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)CNCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C28H56N2O9/c1-3-5-7-9-11-13-15-29-17-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)18-30-16-14-12-10-8-6-4-2/h19-36H,3-18H2,1-2H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
OSUPXEYCVMKINH-QACPWNKNSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[(octylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylamino)methyl]oxan-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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.40584 243.0
[M+Na]+ 587.38778 238.7
[M-H]- 563.39128 239.8
[M+NH4]+ 582.43238 240.2
[M+K]+ 603.36172 237.1
[M+H-H2O]+ 547.39582 233.2
[M+HCOO]- 609.39676 246.2
[M+CH3COO]- 623.41241 254.9
[M+Na-2H]- 585.37323 234.4
[M]+ 564.39801 243.8
[M]- 564.39911 243.8
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.