CID 86289877

1355683-55-4

Structural Information

Molecular Formula
C22H40O11
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C22H40O11/c1-12(30-21-15(25)10-14(24)13(2)31-21)8-6-4-3-5-7-9-17(26)33-22-20(29)19(28)18(27)16(11-23)32-22/h12-16,18-25,27-29H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19+,20-,21-,22+/m1/s1
InChIKey
YGECYZAESCGRDN-XXPWOUKKSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

480.25705 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.26433 214.2
[M+Na]+ 503.24627 213.0
[M-H]- 479.24977 212.1
[M+NH4]+ 498.29087 215.0
[M+K]+ 519.22021 214.2
[M+H-H2O]+ 463.25431 206.4
[M+HCOO]- 525.25525 216.2
[M+CH3COO]- 539.27090 230.5
[M+Na-2H]- 501.23172 206.3
[M]+ 480.25650 215.1
[M]- 480.25760 215.1
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

patents stripe