CID 86289780

1355682-13-1

Structural Information

Molecular Formula
C18H34O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h14-16,18-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16+,18+/m0/s1
InChIKey
HTPFVTWQRWJPNG-BVIKNXMNSA-N
Compound name
12-[(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

20
Patents

346.23553 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.24281 186.8
[M+Na]+ 369.22475 188.3
[M-H]- 345.22825 184.9
[M+NH4]+ 364.26935 196.7
[M+K]+ 385.19869 186.5
[M+H-H2O]+ 329.23279 179.8
[M+HCOO]- 391.23373 198.9
[M+CH3COO]- 405.24938 208.3
[M+Na-2H]- 367.21020 183.9
[M]+ 346.23498 189.3
[M]- 346.23608 189.3
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