CID 163095

Dihydrocitrinone

Structural Information

Molecular Formula
C13H14O6
SMILES
C[C@@H]1[C@H](OC(=O)C2=C(C(=C(C(=C12)C)O)C(=O)O)O)C
InChI
InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17)/t4-,6-/m1/s1
InChIKey
VVVMDYGNIVXIIG-INEUFUBQSA-N
Compound name
(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

3
Patents

266.07904 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08632 154.4
[M+Na]+ 289.06826 164.4
[M-H]- 265.07176 157.0
[M+NH4]+ 284.11286 169.8
[M+K]+ 305.04220 162.9
[M+H-H2O]+ 249.07630 149.6
[M+HCOO]- 311.07724 169.6
[M+CH3COO]- 325.09289 195.7
[M+Na-2H]- 287.05371 155.8
[M]+ 266.07849 156.5
[M]- 266.07959 156.5
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