CID 11040063

6,6'-dideoxy-6,6'-bis[n,n-bis(2-ethylhexyl)amino]-alpha,alpha-trehalose

Structural Information

Molecular Formula
C44H88N2O9
SMILES
CCCCC(CC)CN(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(CC(CC)CCCC)CC(CC)CCCC)O)O)O)O)O)O)CC(CC)CCCC
InChI
InChI=1S/C44H88N2O9/c1-9-17-21-31(13-5)25-45(26-32(14-6)22-18-10-2)29-35-37(47)39(49)41(51)43(53-35)55-44-42(52)40(50)38(48)36(54-44)30-46(27-33(15-7)23-19-11-3)28-34(16-8)24-20-12-4/h31-44,47-52H,9-30H2,1-8H3/t31?,32?,33?,34?,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
InChIKey
OJHVVKWKQXWJAY-JHEIGQHFSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[[bis(2-ethylhexyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-6-[[bis(2-ethylhexyl)amino]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

788.649 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.65628 293.7
[M+Na]+ 811.63822 299.6
[M-H]- 787.64172 293.7
[M+NH4]+ 806.68282 297.6
[M+K]+ 827.61216 302.6
[M+H-H2O]+ 771.64626 295.7
[M+HCOO]- 833.64720 294.9
[M+CH3COO]- 847.66285 307.2
[M+Na-2H]- 809.62367 273.8
[M]+ 788.64845 288.4
[M]- 788.64955 288.4
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.