PubChemLite - 6''-o-malonylwistin (C26H26O13)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O

InChI

InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)

InChIKey

HOWDEROVXAADRI-UHFFFAOYSA-N

Compound name

3-oxo-3-[[3,4,5-trihydroxy-6-[6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic 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]+	547.14458	222.1
[M+Na]+	569.12652	232.1
[M+NH4]+	564.17112	222.5
[M+K]+	585.10046	231.5
[M-H]-	545.13002	225.0
[M+Na-2H]-	567.11197	221.6
[M]+	546.13675	223.8
[M]-	546.13785	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14458

222.1

[M+Na]+

569.12652

232.1

[M+NH4]+

564.17112

222.5

[M+K]+

585.10046

231.5

[M-H]-

545.13002

225.0

[M+Na-2H]-

567.11197

221.6

[M]+

546.13675

223.8

[M]-

546.13785

223.8

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

6''-o-malonylwistin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe