CID 91820563

2-(2,8-dihydroxytridecyl)-6-oxopyran-4-olate

Structural Information

Molecular Formula
C18H30O5
SMILES
CCCCCC(CCCCCC(CC1=CC(=CC(=O)O1)O)O)O
InChI
InChI=1S/C18H30O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-15,19-21H,2-11H2,1H3
InChIKey
BRNMYGIMJVYGAY-UHFFFAOYSA-N
Compound name
6-(2,8-dihydroxytridecyl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.216596 181.8
[M+Na]+ 349.198538 185.3
[M-H]- 325.202044 180.9
[M+NH4]+ 344.243143 192.5
[M+K]+ 365.172478 182.7
[M+H-H2O]+ 309.206580 174.6
[M+HCOO]- 371.207521 197.1
[M+CH3COO]- 385.223171 204.5
[M+Na-2H]- 347.183986 180.7
[M]+ 326.20877142 185.9
[M]- 326.20986858 185.9
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.