CID 171119118

6-o-myristoyl-6'-o-oleoyltrehalose

Structural Information

Molecular Formula
C44H80O13
SMILES
CCCCCCCCCCCCCC(=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/C44H80O13/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(46)54-32-34-38(48)40(50)42(52)44(56-34)57-43-41(51)39(49)37(47)33(55-43)31-53-35(45)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33-34,37-44,47-52H,3-15,18-32H2,1-2H3/b17-16-/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
InChIKey
IATBGRDFXZKHHL-FDMIWPFXSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)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

816.5599 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.56718 289.8
[M+Na]+ 839.54912 289.3
[M-H]- 815.55262 283.8
[M+NH4]+ 834.59372 288.6
[M+K]+ 855.52306 290.4
[M+H-H2O]+ 799.55716 289.8
[M+HCOO]- 861.55810 303.5
[M+CH3COO]- 875.57375 294.6
[M+Na-2H]- 837.53457 266.6
[M]+ 816.55935 286.8
[M]- 816.56045 286.8
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.