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	220.5
[M+Na]+	569.12652	224.2
[M-H]-	545.13002	227.4
[M+NH4]+	564.17112	220.0
[M+K]+	585.10046	227.7
[M+H-H2O]+	529.13456	209.6
[M+HCOO]-	591.13550	229.4
[M+CH3COO]-	605.15115	246.7
[M+Na-2H]-	567.11197	218.5
[M]+	546.13675	228.5
[M]-	546.13785	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14458

220.5

[M+Na]+

569.12652

224.2

[M-H]-

545.13002

227.4

[M+NH4]+

564.17112

220.0

[M+K]+

585.10046

227.7

[M+H-H2O]+

529.13456

209.6

[M+HCOO]-

591.13550

229.4

[M+CH3COO]-

605.15115

246.7

[M+Na-2H]-

567.11197

218.5

[M]+

546.13675

228.5

[M]-

546.13785

228.5

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