Coumestrin (C21H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2

InChIKey

JSKGNHCHUPJTOQ-UHFFFAOYSA-N

Compound name

9-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one

Related CIDs

2D Structure

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]+	431.097276	192.8
[M+Na]+	453.079218	203.0
[M-H]-	429.082724	200.0
[M+NH4]+	448.123823	200.4
[M+K]+	469.053158	203.2
[M+H-H2O]+	413.087260	185.9
[M+HCOO]-	475.088201	203.8
[M+CH3COO]-	489.103851	202.5
[M+Na-2H]-	451.064666	196.9
[M]+	430.08945142	200.6
[M]-	430.09054858	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.097276

192.8

[M+Na]+

453.079218

203.0

[M-H]-

429.082724

200.0

[M+NH4]+

448.123823

200.4

[M+K]+

469.053158

203.2

[M+H-H2O]+

413.087260

185.9

[M+HCOO]-

475.088201

203.8

[M+CH3COO]-

489.103851

202.5

[M+Na-2H]-

451.064666

196.9

[M]+

430.08945142

200.6

[M]-

430.09054858

200.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Coumestrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe