CID 54680783

Citrinin

Structural Information

Molecular Formula
C13H14O5
SMILES
C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C
InChI
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1
InChIKey
CBGDIJWINPWWJW-IYSWYEEDSA-N
Compound name
(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1115
References

8842
Patents

250.08412 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 151.2
[M+Na]+ 273.07334 161.0
[M-H]- 249.07684 154.8
[M+NH4]+ 268.11794 167.8
[M+K]+ 289.04728 159.5
[M+H-H2O]+ 233.08138 146.2
[M+HCOO]- 295.08232 167.8
[M+CH3COO]- 309.09797 194.1
[M+Na-2H]- 271.05879 153.6
[M]+ 250.08357 153.2
[M]- 250.08467 153.2
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