CID 365013

Nsc631948

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCCCCCCCCC(=C1C(=O)CC(CC1=O)O)O
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(20)18-16(21)12-14(19)13-17(18)22/h14,19-20H,2-13H2,1H3
InChIKey
ZINKGJRHCVLYDS-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(1-hydroxydodecylidene)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 177.6
[M+Na]+ 333.20364 180.5
[M-H]- 309.20714 176.7
[M+NH4]+ 328.24824 191.2
[M+K]+ 349.17758 176.2
[M+H-H2O]+ 293.21168 171.4
[M+HCOO]- 355.21262 192.2
[M+CH3COO]- 369.22827 204.0
[M+Na-2H]- 331.18909 174.1
[M]+ 310.21387 176.9
[M]- 310.21497 176.9
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.