CID 168736749

Schembl25470137

Structural Information

Molecular Formula
C48H86O13
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C48H86O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(49)57-35-37-41(51)43(53)45(55)47(59-37)61-48-46(56)44(54)42(52)38(60-48)36-58-40(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-48,51-56H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-,38-,41-,42-,43+,44+,45-,46-,47-,48-/m1/s1
InChIKey
JLSWTOPCMOMKMU-OAXDKBOXSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

870.6069 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.61418 299.9
[M+Na]+ 893.59612 299.3
[M-H]- 869.59962 293.2
[M+NH4]+ 888.64072 298.9
[M+K]+ 909.57006 301.6
[M+H-H2O]+ 853.60416 299.6
[M+HCOO]- 915.60510 312.8
[M+CH3COO]- 929.62075 304.1
[M+Na-2H]- 891.58157 275.6
[M]+ 870.60635 297.1
[M]- 870.60745 297.1
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

patents stripe