CID 86289709

1355681-91-2

Structural Information

Molecular Formula
C27H52O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C27H52O6/c1-22(32-27-25(29)21-24(28)23(2)33-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(30)31/h22-25,27-29H,3-21H2,1-2H3,(H,30,31)/t22-,23+,24-,25-,27-/m1/s1
InChIKey
NISHIBVYPLRXFI-VYXBAIFMSA-N
Compound name
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.3764 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.38368 226.5
[M+Na]+ 495.36562 223.9
[M-H]- 471.36912 222.9
[M+NH4]+ 490.41022 231.2
[M+K]+ 511.33956 220.7
[M+H-H2O]+ 455.37366 218.2
[M+HCOO]- 517.37460 234.5
[M+CH3COO]- 531.39025 235.5
[M+Na-2H]- 493.35107 217.9
[M]+ 472.37585 231.6
[M]- 472.37695 231.6
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.