CID 86289707

1355681-87-6

Structural Information

Molecular Formula
C26H50O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C26H50O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h21-24,26-28H,3-20H2,1-2H3,(H,29,30)/t21-,22+,23-,24-,26-/m1/s1
InChIKey
HXSYLHMSXGUNTO-DHWOPMESSA-N
Compound name
(19R)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

458.36075 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.36803 222.3
[M+Na]+ 481.34997 220.0
[M-H]- 457.35347 218.8
[M+NH4]+ 476.39457 227.5
[M+K]+ 497.32391 217.0
[M+H-H2O]+ 441.35801 214.1
[M+HCOO]- 503.35895 230.6
[M+CH3COO]- 517.37460 232.6
[M+Na-2H]- 479.33542 214.2
[M]+ 458.36020 227.0
[M]- 458.36130 227.0
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