CID 86289783

1355682-20-0

Structural Information

Molecular Formula
C20H36O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C20H36O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h11,13,16-18,20-22H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17+,18+,20+/m0/s1
InChIKey
DIYWZICECWKTIT-XKCSVMQCSA-N
Compound name
(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.2512 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.25848 194.4
[M+Na]+ 395.24042 195.4
[M-H]- 371.24392 192.2
[M+NH4]+ 390.28502 203.3
[M+K]+ 411.21436 192.5
[M+H-H2O]+ 355.24846 187.2
[M+HCOO]- 417.24940 206.0
[M+CH3COO]- 431.26505 212.9
[M+Na-2H]- 393.22587 190.6
[M]+ 372.25065 196.8
[M]- 372.25175 196.8
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