CID 3085829

Notholaenic acid

Structural Information

Molecular Formula

C₁₇H₁₈O₅

SMILES

COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O

InChI

InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)

InChIKey

QTSHPXKETKYZMV-UHFFFAOYSA-N

Compound name

2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 302.11542 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]+	303.122696	167.9
[M+Na]+	325.104638	175.5
[M-H]-	301.108144	172.5
[M+NH4]+	320.149243	181.8
[M+K]+	341.078578	172.4
[M+H-H2O]+	285.112680	160.4
[M+HCOO]-	347.113621	188.4
[M+CH3COO]-	361.129271	201.3
[M+Na-2H]-	323.090086	169.5
[M]+	302.11487142	171.8
[M]-	302.11596858	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe