CID 6438711

Lmfa03030016

Structural Information

Molecular Formula
C20H32O6
SMILES
CC/C=C/CC(/C=C/C1C(C(CC(O1)O)O)C/C=C/CCCC(=O)O)O
InChI
InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+
InChIKey
OYPPJMLKAYYWHH-OHVJZDGFSA-N
Compound name
(E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

101
Patents

368.21988 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.227156 192.8
[M+Na]+ 391.209098 193.9
[M-H]- 367.212604 189.5
[M+NH4]+ 386.253703 201.0
[M+K]+ 407.183038 189.6
[M+H-H2O]+ 351.217140 186.2
[M+HCOO]- 413.218081 202.3
[M+CH3COO]- 427.233731 209.0
[M+Na-2H]- 389.194546 187.3
[M]+ 368.21933142 191.2
[M]- 368.22042858 191.2
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

No patent data available for this compound.