CID 73415942

Methyl d-glucopyranoside 2,6-dioleate

Structural Information

Molecular Formula
C43H78O8
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(44)49-36-37-40(46)41(47)42(43(48-3)50-37)51-39(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,40-43,46-47H,4-17,22-36H2,1-3H3/b20-18-,21-19-/t37-,40-,41+,42-,43+/m1/s1
InChIKey
GCHVTEWZZDWDIA-LQZCHXNZSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

722.56964 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.57692 280.1
[M+Na]+ 745.55886 284.4
[M-H]- 721.56236 269.5
[M+NH4]+ 740.60346 282.9
[M+K]+ 761.53280 285.8
[M+H-H2O]+ 705.56690 281.4
[M+HCOO]- 767.56784 292.2
[M+CH3COO]- 781.58349 283.5
[M+Na-2H]- 743.54431 260.7
[M]+ 722.56909 279.1
[M]- 722.57019 279.1
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.