CID 6478683

C4-mpalc

Structural Information

Molecular Formula

C₁₅H₁₈O₅

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CO)O

InChI

InChI=1S/C15H18O5/c1-8(6-16)4-5-10-13(17)12-11(7-20-15(12)18)9(2)14(10)19-3/h4,16-17H,5-7H2,1-3H3/b8-4+

InChIKey

WLWZRNRYGZXHII-XBXARRHUSA-N

Compound name

7-hydroxy-6-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 278.11542 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.122696	162.1
[M+Na]+	301.104638	171.0
[M-H]-	277.108144	165.3
[M+NH4]+	296.149243	179.3
[M+K]+	317.078578	168.6
[M+H-H2O]+	261.112680	157.5
[M+HCOO]-	323.113621	180.2
[M+CH3COO]-	337.129271	197.4
[M+Na-2H]-	299.090086	162.7
[M]+	278.11487142	166.3
[M]-	278.11596858	166.3

Literature stripe

literature stripe

Patent stripe

patents stripe