CID 59053262

Acremonone e

Structural Information

Molecular Formula
C13H14O6
SMILES
CC1=C(C=C(C2=C1C(=C(OC2=O)CO)CO)O)OC
InChI
InChI=1S/C13H14O6/c1-6-9(18-2)3-8(16)12-11(6)7(4-14)10(5-15)19-13(12)17/h3,14-16H,4-5H2,1-2H3
InChIKey
OIPIKVVOTAYWHU-UHFFFAOYSA-N
Compound name
8-hydroxy-3,4-bis(hydroxymethyl)-6-methoxy-5-methylisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.07904 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08632 154.5
[M+Na]+ 289.06826 165.5
[M-H]- 265.07176 157.3
[M+NH4]+ 284.11286 169.9
[M+K]+ 305.04220 163.6
[M+H-H2O]+ 249.07630 148.8
[M+HCOO]- 311.07724 173.4
[M+CH3COO]- 325.09289 193.2
[M+Na-2H]- 287.05371 159.4
[M]+ 266.07849 160.2
[M]- 266.07959 160.2
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

No patent data available for this compound.