CID 86289784

Oscr#24

Structural Information

Molecular Formula
C20H38O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C20H38O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h16-18,20-22H,2-15H2,1H3,(H,23,24)/t16-,17+,18+,20+/m0/s1
InChIKey
ODXIHYQVXXYLQK-JRBPQWBISA-N
Compound name
14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

374.26685 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.27413 195.6
[M+Na]+ 397.25607 196.2
[M-H]- 373.25957 193.3
[M+NH4]+ 392.30067 204.4
[M+K]+ 413.23001 194.0
[M+H-H2O]+ 357.26411 188.3
[M+HCOO]- 419.26505 207.0
[M+CH3COO]- 433.28070 214.2
[M+Na-2H]- 395.24152 191.7
[M]+ 374.26630 198.8
[M]- 374.26740 198.8
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