CID 6438037

25496-92-8

Structural Information

Molecular Formula
C30H54O12
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)39-19-22-25(35)28(38)30(20-32,41-22)42-29-27(37)26(36)24(34)21(18-31)40-29/h9-10,21-22,24-29,31-32,34-38H,2-8,11-20H2,1H3/b10-9-/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey
PADFJAZLOZIRQH-JSJITEFISA-N
Compound name
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

606.3615 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.36878 243.4
[M+Na]+ 629.35072 239.9
[M-H]- 605.35422 239.0
[M+NH4]+ 624.39532 237.9
[M+K]+ 645.32466 238.8
[M+H-H2O]+ 589.35876 237.3
[M+HCOO]- 651.35970 259.7
[M+CH3COO]- 665.37535 250.0
[M+Na-2H]- 627.33617 234.7
[M]+ 606.36095 249.0
[M]- 606.36205 249.0
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