CID 86289847

1355682-75-5

Structural Information

Molecular Formula
C17H32O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C17H32O7/c1-12-14(19)11-15(20)17(24-12)23-9-7-5-3-2-4-6-8-13(18)10-16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)/t12-,13+,14+,15+,17+/m0/s1
InChIKey
GGYMGUAMSXCZMJ-ZAPJKBGESA-N
Compound name
(3R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

348.2148 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.22208 185.2
[M+Na]+ 371.20402 186.2
[M-H]- 347.20752 182.1
[M+NH4]+ 366.24862 194.1
[M+K]+ 387.17796 185.0
[M+H-H2O]+ 331.21206 178.4
[M+HCOO]- 393.21300 195.2
[M+CH3COO]- 407.22865 206.4
[M+Na-2H]- 369.18947 181.3
[M]+ 348.21425 186.2
[M]- 348.21535 186.2
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