CID 171119151

8-hydroxy invictolide 2

Structural Information

Molecular Formula
C12H22O3
SMILES
C[C@@H]1C[C@H](C(=O)O[C@@H]1C(C)CC(C)O)C
InChI
InChI=1S/C12H22O3/c1-7-5-9(3)12(14)15-11(7)8(2)6-10(4)13/h7-11,13H,5-6H2,1-4H3/t7-,8?,9-,10?,11+/m1/s1
InChIKey
JMHYHDNUCNIVPD-RVHRAGPCSA-N
Compound name
(3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.15689 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 150.5
[M+Na]+ 237.14611 155.8
[M-H]- 213.14961 153.0
[M+NH4]+ 232.19071 167.6
[M+K]+ 253.12005 155.8
[M+H-H2O]+ 197.15415 145.3
[M+HCOO]- 259.15509 166.1
[M+CH3COO]- 273.17074 189.5
[M+Na-2H]- 235.13156 150.3
[M]+ 214.15634 149.5
[M]- 214.15744 149.5
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.