CID 393472

Acetogenins

Structural Information

Molecular Formula
C26H46O7
SMILES
CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O
InChI
InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3
InChIKey
CTUPPWQYDNGORK-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

313
References

17
Patents

470.32434 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.33162 220.1
[M+Na]+ 493.31356 221.4
[M+NH4]+ 488.35816 221.2
[M+K]+ 509.28750 223.8
[M-H]- 469.31706 219.2
[M+Na-2H]- 491.29901 213.8
[M]+ 470.32379 219.1
[M]- 470.32489 219.1
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