CID 86289778

1355682-09-5

Structural Information

Molecular Formula
C17H32O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C17H32O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h13-15,17-19H,2-12H2,1H3,(H,20,21)/t13-,14+,15+,17+/m0/s1
InChIKey
GEMAYWCAMMUVTD-KLZNWCGWSA-N
Compound name
11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

332.21988 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.22716 182.4
[M+Na]+ 355.20910 184.3
[M-H]- 331.21260 180.7
[M+NH4]+ 350.25370 192.9
[M+K]+ 371.18304 182.7
[M+H-H2O]+ 315.21714 175.6
[M+HCOO]- 377.21808 194.8
[M+CH3COO]- 391.23373 205.3
[M+Na-2H]- 353.19455 180.0
[M]+ 332.21933 184.5
[M]- 332.22043 184.5
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