CID 336327

Medicarpin

Structural Information

Molecular Formula

C₁₆H₁₄O₄

SMILES

COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O

InChI

InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1

InChIKey

NSRJSISNDPOJOP-BBRMVZONSA-N

Compound name

(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 129
References: 689
Patents: 270.0892 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]+	271.096476	156.0
[M+Na]+	293.078418	165.6
[M-H]-	269.081924	162.9
[M+NH4]+	288.123023	174.4
[M+K]+	309.052358	163.8
[M+H-H2O]+	253.086460	150.4
[M+HCOO]-	315.087401	172.9
[M+CH3COO]-	329.103051	168.9
[M+Na-2H]-	291.063866	163.2
[M]+	270.08865142	159.3
[M]-	270.08974858	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe