CID 10026569

Longicaudatin

Structural Information

Molecular Formula

SMILES

COC1=C2C=C(OC2=C(C(=C1)O)C(=O)CCC3=CC=CC=C3)C4=C(C=CC(=C4)C(=O)OC)O

InChI

InChI=1S/C26H22O7/c1-31-22-14-21(29)24(20(28)10-8-15-6-4-3-5-7-15)25-18(22)13-23(33-25)17-12-16(26(30)32-2)9-11-19(17)27/h3-7,9,11-14,27,29H,8,10H2,1-2H3

InChIKey

DDPIFFIZEVATBM-UHFFFAOYSA-N

Compound name

methyl 4-hydroxy-3-[6-hydroxy-4-methoxy-7-(3-phenylpropanoyl)-1-benzofuran-2-yl]benzoate

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 2
Patents: 446.13657 Da
Monoisotopic Mass: 5.2
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]+	447.14385	205.9
[M+Na]+	469.12579	213.7
[M-H]-	445.12929	215.9
[M+NH4]+	464.17039	214.7
[M+K]+	485.09973	211.1
[M+H-H2O]+	429.13383	197.0
[M+HCOO]-	491.13477	224.6
[M+CH3COO]-	505.15042	228.6
[M+Na-2H]-	467.11124	204.9
[M]+	446.13602	213.8
[M]-	446.13712	213.8

Literature stripe

Patent stripe