CID 71245314

Chebi:144061

Structural Information

Molecular Formula
C24H44O8
SMILES
C(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C24H44O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,19,21-25,28-30H,3-18H2,(H,26,27)/b2-1-/t19-,21-,22+,23-,24-/m1/s1
InChIKey
IWRYUGLEERCEKN-SBUXAMOSSA-N
Compound name
(Z)-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

460.30362 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.31090 216.2
[M+Na]+ 483.29284 219.1
[M+NH4]+ 478.33744 216.3
[M+K]+ 499.26678 215.9
[M-H]- 459.29634 212.3
[M+Na-2H]- 481.27829 209.9
[M]+ 460.30307 214.6
[M]- 460.30417 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe