CID 126843496

Octanoyldiglucosylglycerate

Structural Information

Molecular Formula
C23H40O15
SMILES
CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H](CO)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1
InChIKey
VGKUTDQBPZMQAK-KADMOUQGSA-N
Compound name
(2R)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(octanoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.2367 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.24398 222.9
[M+Na]+ 579.22592 233.1
[M+NH4]+ 574.27052 231.3
[M+K]+ 595.19986 227.7
[M-H]- 555.22942 234.1
[M+Na-2H]- 577.21137 242.6
[M]+ 556.23615 233.5
[M]- 556.23725 233.5
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.