CID 14630492

Sophoracoumestan a

Structural Information

Molecular Formula

C₂₀H₁₄O₅

SMILES

CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)C

InChI

InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3

InChIKey

JOMJKDWBAPDZIF-UHFFFAOYSA-N

Compound name

17-hydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 334.08414 Da
Monoisotopic Mass: 4.0
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]+	335.091416	173.3
[M+Na]+	357.073358	188.4
[M-H]-	333.076864	183.7
[M+NH4]+	352.117963	191.0
[M+K]+	373.047298	186.5
[M+H-H2O]+	317.081400	166.3
[M+HCOO]-	379.082341	191.5
[M+CH3COO]-	393.097991	187.3
[M+Na-2H]-	355.058806	183.2
[M]+	334.08359142	183.2
[M]-	334.08468858	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe