CID 11814168

Chembl510960

Structural Information

Molecular Formula
C32H64N2O9
SMILES
CCCCCCCCCCNC[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)CNCCCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C32H64N2O9/c1-3-5-7-9-11-13-15-17-19-33-21-23-25(35)27(37)29(39)31(41-23)43-32-30(40)28(38)26(36)24(42-32)22-34-20-18-16-14-12-10-8-6-4-2/h23-40H,3-22H2,1-2H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKey
PCZBQLPGUVFJAB-HNGBAHPMSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[(decylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(decylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

620.4612 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.46848 258.2
[M+Na]+ 643.45042 252.1
[M-H]- 619.45392 254.2
[M+NH4]+ 638.49502 252.2
[M+K]+ 659.42436 250.0
[M+H-H2O]+ 603.45846 247.9
[M+HCOO]- 665.45940 260.1
[M+CH3COO]- 679.47505 266.0
[M+Na-2H]- 641.43587 248.0
[M]+ 620.46065 260.3
[M]- 620.46175 260.3
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.