CID 146683654

Tricholactone

Structural Information

Molecular Formula
C14H22O4
SMILES
C[C@@H](C[C@@H](C)[C@H]1CC(=CC(=O)O1)OC)CC(=O)C
InChI
InChI=1S/C14H22O4/c1-9(6-11(3)15)5-10(2)13-7-12(17-4)8-14(16)18-13/h8-10,13H,5-7H2,1-4H3/t9-,10+,13+/m0/s1
InChIKey
QUILGFVARLSNLK-OPQQBVKSSA-N
Compound name
(2R)-4-methoxy-2-[(2R,4S)-4-methyl-6-oxoheptan-2-yl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

254.15181 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.15909 159.1
[M+Na]+ 277.14103 164.1
[M-H]- 253.14453 162.8
[M+NH4]+ 272.18563 174.9
[M+K]+ 293.11497 164.7
[M+H-H2O]+ 237.14907 153.0
[M+HCOO]- 299.15001 176.6
[M+CH3COO]- 313.16566 198.6
[M+Na-2H]- 275.12648 158.9
[M]+ 254.15126 162.0
[M]- 254.15236 162.0
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

patents stripe