CID 11094293

6,6-dideoxy-6,6'-bis[(n,n-didodecyl)amino]-alpha,alpha-trehalose

Structural Information

Molecular Formula
C60H120N2O9
SMILES
CCCCCCCCCCCCN(CCCCCCCCCCCC)C[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)CN(CCCCCCCCCCCC)CCCCCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C60H120N2O9/c1-5-9-13-17-21-25-29-33-37-41-45-61(46-42-38-34-30-26-22-18-14-10-6-2)49-51-53(63)55(65)57(67)59(69-51)71-60-58(68)56(66)54(64)52(70-60)50-62(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h51-60,63-68H,5-50H2,1-4H3/t51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1
InChIKey
WFQBKKRALFXDGU-UAGOSDLNSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1012.89935 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.9066 348.1
[M+Na]+ 1035.8886 349.5
[M-H]- 1011.8921 336.8
[M+NH4]+ 1030.9332 346.0
[M+K]+ 1051.8625 356.7
[M+H-H2O]+ 995.89661 346.6
[M+HCOO]- 1057.8976 352.6
[M+CH3COO]- 1071.9132 343.1
[M+Na-2H]- 1033.8740 319.5
[M]+ 1012.8988 343.7
[M]- 1012.8999 343.7
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.