CID 171119113

6-o-(13-methyl-myristoyl)-6'-o-13-methyl-myristoyltrehalose

Structural Information

Molecular Formula
C42H78O13
SMILES
CC(C)CCCCCCCCCCCC(=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)CCCCCCCCCCCC(C)C)O)O)O)O)O)O
InChI
InChI=1S/C42H78O13/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-33(43)51-27-31-35(45)37(47)39(49)41(53-31)55-42-40(50)38(48)36(46)32(54-42)28-52-34(44)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-32,35-42,45-50H,5-28H2,1-4H3/t31-,32-,35-,36-,37+,38+,39-,40-,41-,42-/m1/s1
InChIKey
UFBDFGCKKZSRRR-NVUILYMWSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(13-methyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.54425 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.55153 284.9
[M+Na]+ 813.53347 285.1
[M-H]- 789.53697 281.6
[M+NH4]+ 808.57807 286.5
[M+K]+ 829.50741 287.0
[M+H-H2O]+ 773.54151 286.1
[M+HCOO]- 835.54245 293.7
[M+CH3COO]- 849.55810 292.2
[M+Na-2H]- 811.51892 263.2
[M]+ 790.54370 282.5
[M]- 790.54480 282.5
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.