CID 10996071

Chembl3786760

Structural Information

Molecular Formula
C28H56N2O13S2
SMILES
CCCCCCCCS(=O)(=O)NC[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)CNS(=O)(=O)CCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C28H56N2O13S2/c1-3-5-7-9-11-13-15-44(37,38)29-17-19-21(31)23(33)25(35)27(41-19)43-28-26(36)24(34)22(32)20(42-28)18-30-45(39,40)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
OOQDVXYQMJEXGK-QACPWNKNSA-N
Compound name
N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octylsulfonylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]octane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

692.3224 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.32968 248.2
[M+Na]+ 715.31162 252.3
[M-H]- 691.31512 243.2
[M+NH4]+ 710.35622 249.2
[M+K]+ 731.28556 246.6
[M+H-H2O]+ 675.31966 239.0
[M+HCOO]- 737.32060 250.8
[M+CH3COO]- 751.33625 270.4
[M+Na-2H]- 713.29707 272.5
[M]+ 692.32185 257.0
[M]- 692.32295 257.0
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.