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 224.4
[M+Na]+ 579.22592 223.5
[M-H]- 555.22942 218.7
[M+NH4]+ 574.27052 223.5
[M+K]+ 595.19986 220.3
[M+H-H2O]+ 539.23396 213.8
[M+HCOO]- 601.23490 225.7
[M+CH3COO]- 615.25055 242.9
[M+Na-2H]- 577.21137 247.4
[M]+ 556.23615 224.7
[M]- 556.23725 224.7
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.