CID 11007496

6,6'-dideoxy-6,6'-bis[(1-hexadecylsulfonyl)amino]-alpha,alpha-trehalose

Structural Information

Molecular Formula
C44H88N2O13S2
SMILES
CCCCCCCCCCCCCCCCS(=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)CCCCCCCCCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C44H88N2O13S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-60(53,54)45-33-35-37(47)39(49)41(51)43(57-35)59-44-42(52)40(50)38(48)36(58-44)34-46-61(55,56)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-52H,3-34H2,1-2H3/t35-,36-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
InChIKey
ZAKCEYNACUQWHY-KIVRNGJPSA-N
Compound name
N-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(hexadecylsulfonylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexadecane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.57275 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.58003 292.8
[M+Na]+ 939.56197 297.2
[M-H]- 915.56547 288.1
[M+NH4]+ 934.60657 292.1
[M+K]+ 955.53591 289.1
[M+H-H2O]+ 899.57001 282.4
[M+HCOO]- 961.57095 309.7
[M+CH3COO]- 975.58660 311.3
[M+Na-2H]- 937.54742 318.4
[M]+ 916.57220 302.3
[M]- 916.57330 302.3
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.