CID 87976207

Methyl glucose dioleate

Structural Information

Molecular Formula
C43H78O8
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]([C@@H]([C@@H](CO)O)O)[C@H](C(=O)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(47)50-42(37(3)45)43(41(49)38(46)36-44)51-40(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38,41-44,46,49H,4-17,22-36H2,1-3H3/b20-18-,21-19-/t38-,41-,42+,43+/m1/s1
InChIKey
YUBCKFPRINZQFK-NTKGQEBVSA-N
Compound name
[(2R,3R,4S,5R)-1,2,3-trihydroxy-5-[(Z)-octadec-9-enoyl]oxy-6-oxoheptan-4-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

9
Patents

722.56964 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.57692 276.3
[M+Na]+ 745.55886 279.7
[M-H]- 721.56236 268.8
[M+NH4]+ 740.60346 283.0
[M+K]+ 761.53280 284.9
[M+H-H2O]+ 705.56690 276.2
[M+HCOO]- 767.56784 264.8
[M+CH3COO]- 781.58349 280.3
[M+Na-2H]- 743.54431 258.5
[M]+ 722.56909 274.7
[M]- 722.57019 274.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe