CID 5319891

73338-87-1

Structural Information

Molecular Formula

C₂₀H₁₈O₅

SMILES

CC1=CCC2=C3C(=C(C=C2OC1)OC)C=C(O3)C4=CC(=CC(=C4)O)O

InChI

InChI=1S/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3

InChIKey

QRLJHLHVDMQXPO-UHFFFAOYSA-N

Compound name

5-(4-methoxy-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-2-yl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 338.11542 Da
Monoisotopic Mass: 3.8
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]+	339.122696	177.1
[M+Na]+	361.104638	186.7
[M-H]-	337.108144	187.2
[M+NH4]+	356.149243	190.7
[M+K]+	377.078578	188.6
[M+H-H2O]+	321.112680	172.8
[M+HCOO]-	383.113621	195.3
[M+CH3COO]-	397.129271	189.1
[M+Na-2H]-	359.090086	181.1
[M]+	338.11487142	180.5
[M]-	338.11596858	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe