CID 86289777

Oscr#17

Structural Information

Molecular Formula
C17H30O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C17H30O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h8,10,13-15,17-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8+/t13-,14+,15+,17+/m0/s1
InChIKey
FDWVWTCEWSMDGI-DSKDDBFVSA-N
Compound name
(E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

330.20422 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21150 181.2
[M+Na]+ 353.19344 183.5
[M-H]- 329.19694 179.6
[M+NH4]+ 348.23804 191.8
[M+K]+ 369.16738 181.2
[M+H-H2O]+ 313.20148 174.5
[M+HCOO]- 375.20242 193.8
[M+CH3COO]- 389.21807 204.0
[M+Na-2H]- 351.17889 178.8
[M]+ 330.20367 182.5
[M]- 330.20477 182.5
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