CID 72714494

Henrylactone f

Structural Information

Molecular Formula
C14H20O5
SMILES
C[C@H]1C(=O)C23CC(=O)O[C@]2(CC[C@@]3([C@]1(C)CO)O)C
InChI
InChI=1S/C14H20O5/c1-8-10(17)13-6-9(16)19-12(13,3)4-5-14(13,18)11(8,2)7-15/h8,15,18H,4-7H2,1-3H3/t8-,11+,12-,13?,14-/m0/s1
InChIKey
IYBOYWBAERKTFH-LJAGSLPJSA-N
Compound name
(5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13107 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13835 153.7
[M+Na]+ 291.12029 164.1
[M-H]- 267.12379 158.6
[M+NH4]+ 286.16489 182.5
[M+K]+ 307.09423 161.1
[M+H-H2O]+ 251.12833 154.3
[M+HCOO]- 313.12927 170.1
[M+CH3COO]- 327.14492 191.7
[M+Na-2H]- 289.10574 158.1
[M]+ 268.13052 155.9
[M]- 268.13162 155.9
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.