CID 86289787

1355682-27-7

Structural Information

Molecular Formula
C22H40O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C22H40O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h13,15,18-20,22-24H,2-12,14,16-17H2,1H3,(H,25,26)/b15-13+/t18-,19+,20+,22+/m0/s1
InChIKey
BEKLYIAFACFFDO-UPBMBJRSSA-N
Compound name
(E)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

400.2825 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.28978 203.1
[M+Na]+ 423.27172 203.2
[M-H]- 399.27522 200.5
[M+NH4]+ 418.31632 210.8
[M+K]+ 439.24566 199.9
[M+H-H2O]+ 383.27976 195.5
[M+HCOO]- 445.28070 214.0
[M+CH3COO]- 459.29635 218.8
[M+Na-2H]- 421.25717 198.3
[M]+ 400.28195 206.2
[M]- 400.28305 206.2
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