CID 171119119

6-o-palmitoyl-6'-o-oleoyltrehalose

Structural Information

Molecular Formula
C46H84O13
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)CCCCCCC/C=C\CCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C46H84O13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(48)56-34-36-40(50)42(52)44(54)46(58-36)59-45-43(53)41(51)39(49)35(57-45)33-55-37(47)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35-36,39-46,49-54H,3-16,19-34H2,1-2H3/b18-17-/t35-,36-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1
InChIKey
NGRQWDTZNVHBQW-LXNUARTHSA-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 (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.5912 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.59848 296.2
[M+Na]+ 867.58042 295.4
[M-H]- 843.58392 289.5
[M+NH4]+ 862.62502 295.0
[M+K]+ 883.55436 297.3
[M+H-H2O]+ 827.58846 296.0
[M+HCOO]- 889.58940 309.1
[M+CH3COO]- 903.60505 299.7
[M+Na-2H]- 865.56587 272.2
[M]+ 844.59065 293.4
[M]- 844.59175 293.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.