Schembl3739406 (C21H18O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)

InChIKey

OUQZCILJSVDJFB-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid

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]+	479.082016	204.8
[M+Na]+	501.063958	210.5
[M-H]-	477.067464	208.0
[M+NH4]+	496.108563	205.0
[M+K]+	517.037898	212.4
[M+H-H2O]+	461.072000	195.4
[M+HCOO]-	523.072941	210.0
[M+CH3COO]-	537.088591	230.2
[M+Na-2H]-	499.049406	233.1
[M]+	478.07419142	207.1
[M]-	478.07528858	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.082016

204.8

[M+Na]+

501.063958

210.5

[M-H]-

477.067464

208.0

[M+NH4]+

496.108563

205.0

[M+K]+

517.037898

212.4

[M+H-H2O]+

461.072000

195.4

[M+HCOO]-

523.072941

210.0

[M+CH3COO]-

537.088591

230.2

[M+Na-2H]-

499.049406

233.1

[M]+

478.07419142

207.1

[M]-

478.07528858

207.1

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

Schembl3739406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe