CID 171119116

6-o-(9(10)-methylene-octadecanoyl)-6'-o-oleoyltrehalose

Structural Information

Molecular Formula
C49H88O13
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)CCCCCCCC3CC3CCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C49H88O13/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-40(50)58-34-38-42(52)44(54)46(56)48(60-38)62-49-47(57)45(55)43(53)39(61-49)35-59-41(51)32-28-24-20-22-26-30-37-33-36(37)29-25-21-10-8-6-4-2/h14-15,36-39,42-49,52-57H,3-13,16-35H2,1-2H3/b15-14-/t36?,37?,38-,39-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1
InChIKey
DOLCGPSYJUCKMF-ZZHROCBMSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[8-(2-octylcyclopropyl)octanoyloxymethyl]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

884.6225 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.62978 300.4
[M+Na]+ 907.61172 300.6
[M-H]- 883.61522 292.4
[M+NH4]+ 902.65632 299.7
[M+K]+ 923.58566 302.5
[M+H-H2O]+ 867.61976 300.8
[M+HCOO]- 929.62070 314.7
[M+CH3COO]- 943.63635 305.4
[M+Na-2H]- 905.59717 277.8
[M]+ 884.62195 303.9
[M]- 884.62305 303.9
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.