CID 270972

Ascochytin

Structural Information

Molecular Formula
C15H16O5
SMILES
CCC(C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C
InChI
InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19)
InChIKey
DZBCEUTUWOWUDY-UHFFFAOYSA-N
Compound name
3-butan-2-yl-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

276.09976 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10704 158.9
[M+Na]+ 299.08898 168.6
[M-H]- 275.09248 162.6
[M+NH4]+ 294.13358 174.2
[M+K]+ 315.06292 166.8
[M+H-H2O]+ 259.09702 153.1
[M+HCOO]- 321.09796 176.7
[M+CH3COO]- 335.11361 199.0
[M+Na-2H]- 297.07443 161.5
[M]+ 276.09921 163.4
[M]- 276.10031 163.4
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