CID 86289796

1355682-43-7

Structural Information

Molecular Formula
C26H50O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C26H50O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h22-24,26-28H,2-21H2,1H3,(H,29,30)/t22-,23+,24+,26+/m0/s1
InChIKey
NALXHMIWEUPQCH-POMLREGLSA-N
Compound name
20-[(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

20
Patents

458.36075 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.36803 221.5
[M+Na]+ 481.34997 219.5
[M-H]- 457.35347 218.0
[M+NH4]+ 476.39457 226.8
[M+K]+ 497.32391 215.9
[M+H-H2O]+ 441.35801 213.1
[M+HCOO]- 503.35895 230.8
[M+CH3COO]- 517.37460 231.7
[M+Na-2H]- 479.33542 214.7
[M]+ 458.36020 226.8
[M]- 458.36130 226.8
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