CID 45359639

[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate

Structural Information

Molecular Formula
C16H26O5
SMILES
CCC(C)CC(=O)OC1C(C(C=C(C1=O)CO)O)C(C)C
InChI
InChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3
InChIKey
BUOADWXGPJXKRM-UHFFFAOYSA-N
Compound name
[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

298.178 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.185276 169.8
[M+Na]+ 321.167218 174.6
[M-H]- 297.170724 170.2
[M+NH4]+ 316.211823 184.1
[M+K]+ 337.141158 173.0
[M+H-H2O]+ 281.175260 164.2
[M+HCOO]- 343.176201 184.5
[M+CH3COO]- 357.191851 203.7
[M+Na-2H]- 319.152666 165.3
[M]+ 298.17745142 171.1
[M]- 298.17854858 171.1
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

No patent data available for this compound.