CID 3004102

Lachnellulone

Structural Information

Molecular Formula
C18H28O5
SMILES
CCCCCC1C(C(=O)/C(=C\2/CCC(O2)CCCC)/C(=O)O1)O
InChI
InChI=1S/C18H28O5/c1-3-5-7-9-14-16(19)17(20)15(18(21)23-14)13-11-10-12(22-13)8-6-4-2/h12,14,16,19H,3-11H2,1-2H3/b15-13+
InChIKey
XUXPQZIAHQAQKO-FYWRMAATSA-N
Compound name
(3E)-3-(5-butyloxolan-2-ylidene)-5-hydroxy-6-pentyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.19366 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.20094 179.4
[M+Na]+ 347.18288 184.0
[M-H]- 323.18638 184.9
[M+NH4]+ 342.22748 192.4
[M+K]+ 363.15682 182.1
[M+H-H2O]+ 307.19092 173.6
[M+HCOO]- 369.19186 194.0
[M+CH3COO]- 383.20751 207.2
[M+Na-2H]- 345.16833 176.4
[M]+ 324.19311 180.0
[M]- 324.19421 180.0
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

No patent data available for this compound.