CID 86289697

1355681-67-2

Structural Information

Molecular Formula
C21H40O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C21H40O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h16-19,21-23H,3-15H2,1-2H3,(H,24,25)/t16-,17+,18-,19-,21-/m1/s1
InChIKey
GOMRKSMHAWREDI-TWHPPBISSA-N
Compound name
(14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

388.2825 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.28978 200.5
[M+Na]+ 411.27172 200.5
[M-H]- 387.27522 198.1
[M+NH4]+ 406.31632 208.6
[M+K]+ 427.24566 198.6
[M+H-H2O]+ 371.27976 193.2
[M+HCOO]- 433.28070 210.6
[M+CH3COO]- 447.29635 218.1
[M+Na-2H]- 409.25717 194.9
[M]+ 388.28195 203.4
[M]- 388.28305 203.4
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