CID 11967250

2,3-dipalmitoyl-alpha,alpha-trehalose

Structural Information

Molecular Formula
C44H82O13
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O
InChI
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)55-41-38(50)34(32-46)54-44(57-43-40(52)39(51)37(49)33(31-45)53-43)42(41)56-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-52H,3-32H2,1-2H3/t33-,34-,37-,38-,39+,40-,41+,42-,43-,44-/m1/s1
InChIKey
QOSPBHQULZCYBI-RPWXKBNISA-N
Compound name
[(2R,3R,4S,5R,6R)-5-hexadecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.57556 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.582836 292.5
[M+Na]+ 841.564778 291.4
[M-H]- 817.568284 285.7
[M+NH4]+ 836.609383 291.0
[M+K]+ 857.538718 293.0
[M+H-H2O]+ 801.572820 292.4
[M+HCOO]- 863.573761 305.3
[M+CH3COO]- 877.589411 295.4
[M+Na-2H]- 839.550226 268.7
[M]+ 818.57501142 289.6
[M]- 818.57610858 289.6
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.