CID 389030

Nsc684576

Structural Information

Molecular Formula
C18H26O5
SMILES
CCCCCCCCCC(=O)CC(=O)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C18H26O5/c1-2-3-4-5-6-7-8-9-13(19)10-15(21)18-16(22)11-14(20)12-17(18)23/h11-12,20,22-23H,2-10H2,1H3
InChIKey
VWQIMTPOWSXEQL-UHFFFAOYSA-N
Compound name
1-(2,4,6-trihydroxyphenyl)dodecane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.178 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18528 177.9
[M+Na]+ 345.16722 182.5
[M-H]- 321.17072 176.7
[M+NH4]+ 340.21182 190.3
[M+K]+ 361.14116 178.6
[M+H-H2O]+ 305.17526 171.3
[M+HCOO]- 367.17620 194.3
[M+CH3COO]- 381.19185 204.8
[M+Na-2H]- 343.15267 175.4
[M]+ 322.17745 181.1
[M]- 322.17855 181.1
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.