CID 6479888

Chembl157617

Structural Information

Molecular Formula
C17H22O5
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCCO)O
InChI
InChI=1S/C17H22O5/c1-10(5-4-8-18)6-7-12-15(19)14-13(9-22-17(14)20)11(2)16(12)21-3/h6,18-19H,4-5,7-9H2,1-3H3/b10-6+
InChIKey
UVPJMDATXMSXJO-UXBLZVDNSA-N
Compound name
7-hydroxy-6-[(E)-6-hydroxy-3-methylhex-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

306.14673 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 171.6
[M+Na]+ 329.13595 179.5
[M-H]- 305.13945 174.4
[M+NH4]+ 324.18055 187.6
[M+K]+ 345.10989 176.7
[M+H-H2O]+ 289.14399 166.5
[M+HCOO]- 351.14493 189.0
[M+CH3COO]- 365.16058 203.3
[M+Na-2H]- 327.12140 171.1
[M]+ 306.14618 176.5
[M]- 306.14728 176.5
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