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]+ 215.164166 150.5
[M+Na]+ 237.146108 155.8
[M-H]- 213.149614 153.0
[M+NH4]+ 232.190713 167.6
[M+K]+ 253.120048 155.8
[M+H-H2O]+ 197.154150 145.3
[M+HCOO]- 259.155091 166.1
[M+CH3COO]- 273.170741 189.5
[M+Na-2H]- 235.131556 150.3
[M]+ 214.15634142 149.5
[M]- 214.15743858 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.