CID 188969

Trehalose 6,6'-dipalmitate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

818.57556 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.58284 292.5
[M+Na]+ 841.56478 291.4
[M-H]- 817.56828 285.7
[M+NH4]+ 836.60938 291.0
[M+K]+ 857.53872 293.0
[M+H-H2O]+ 801.57282 292.4
[M+HCOO]- 863.57376 305.3
[M+CH3COO]- 877.58941 295.4
[M+Na-2H]- 839.55023 268.7
[M]+ 818.57501 289.6
[M]- 818.57611 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

patents stripe