CID 171119115

6-o-(15-methyl-palmitoyl)-6'-o-oleoyltrehalose

Structural Information

Molecular Formula
C47H86O13
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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)CCCCCCCCCCCCCC(C)C)O)O)O)O)O)O
InChI
InChI=1S/C47H86O13/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-38(48)56-33-36-40(50)42(52)44(54)46(58-36)60-47-45(55)43(53)41(51)37(59-47)34-57-39(49)32-29-26-23-20-17-14-15-18-21-24-27-30-35(2)3/h11-12,35-37,40-47,50-55H,4-10,13-34H2,1-3H3/b12-11-/t36-,37-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1
InChIKey
PMQOGNIUNGYTMM-CXSOGDFXSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(15-methylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.6069 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.61418 298.8
[M+Na]+ 881.59612 298.3
[M-H]- 857.59962 293.1
[M+NH4]+ 876.64072 299.1
[M+K]+ 897.57006 301.2
[M+H-H2O]+ 841.60416 299.1
[M+HCOO]- 903.60510 308.9
[M+CH3COO]- 917.62075 303.2
[M+Na-2H]- 879.58157 275.1
[M]+ 858.60635 296.5
[M]- 858.60745 296.5
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.