CID 86289788

16-[(3,6-dideoxy-alpha-l-arabino-hexopyranosyl)oxy]hexadecanoic acid

Structural Information

Molecular Formula
C22H42O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C22H42O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h18-20,22-24H,2-17H2,1H3,(H,25,26)/t18-,19+,20+,22+/m0/s1
InChIKey
RARJQAOGTFMPFZ-GPQLQYNLSA-N
Compound name
16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

402.29813 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30541 204.3
[M+Na]+ 425.28735 204.1
[M-H]- 401.29085 201.7
[M+NH4]+ 420.33195 211.9
[M+K]+ 441.26129 201.4
[M+H-H2O]+ 385.29539 196.6
[M+HCOO]- 447.29633 215.0
[M+CH3COO]- 461.31198 220.1
[M+Na-2H]- 423.27280 199.5
[M]+ 402.29758 208.2
[M]- 402.29868 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.