CID 44257459

Melilotocarpan b

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C=C(C=C4)O)O

InChI

InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3

InChIKey

QDFJNOVWEADTGJ-UHFFFAOYSA-N

Compound name

3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 286.08414 Da
Monoisotopic Mass: 2.3
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]+	287.091416	159.4
[M+Na]+	309.073358	169.2
[M-H]-	285.076864	165.3
[M+NH4]+	304.117963	176.6
[M+K]+	325.047298	167.4
[M+H-H2O]+	269.081400	154.1
[M+HCOO]-	331.082341	174.8
[M+CH3COO]-	345.097991	171.8
[M+Na-2H]-	307.058806	165.8
[M]+	286.08359142	162.9
[M]-	286.08468858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe