CID 86289691

1355681-57-0

Structural Information

Molecular Formula
C18H34O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O6/c1-13(23-18-16(20)12-15(19)14(2)24-18)10-8-6-4-3-5-7-9-11-17(21)22/h13-16,18-20H,3-12H2,1-2H3,(H,21,22)/t13-,14+,15-,16-,18-/m1/s1
InChIKey
SNWMNYQPRXIDAR-ORDFZIBCSA-N
Compound name
(11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

346.23553 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.24281 187.2
[M+Na]+ 369.22475 188.5
[M-H]- 345.22825 185.4
[M+NH4]+ 364.26935 197.1
[M+K]+ 385.19869 187.2
[M+H-H2O]+ 329.23279 180.5
[M+HCOO]- 391.23373 198.3
[M+CH3COO]- 405.24938 209.2
[M+Na-2H]- 367.21020 183.1
[M]+ 346.23498 189.1
[M]- 346.23608 189.1
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