CID 92136207

Chebi:90493

Structural Information

Molecular Formula
C23H42O14
SMILES
CCCCCCCC(=O)O[C@H](CO)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C23H42O14/c1-2-3-4-5-6-7-15(26)35-12(8-24)10-33-22-21(32)19(30)17(28)14(37-22)11-34-23-20(31)18(29)16(27)13(9-25)36-23/h12-14,16-25,27-32H,2-11H2,1H3/t12-,13-,14-,16+,17+,18+,19+,20-,21-,22-,23+/m1/s1
InChIKey
UVNIQDKRRGDKJW-JNGHOCHBSA-N
Compound name
[(2R)-1-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.25745 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.264726 222.1
[M+Na]+ 565.246668 219.2
[M-H]- 541.250174 217.3
[M+NH4]+ 560.291273 218.8
[M+K]+ 581.220608 221.9
[M+H-H2O]+ 525.254710 213.7
[M+HCOO]- 587.255651 221.2
[M+CH3COO]- 601.271301 239.5
[M+Na-2H]- 563.232116 246.3
[M]+ 542.25690142 224.7
[M]- 542.25799858 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

literature stripe

Patent stripe

No patent data available for this compound.