324518-10-7 (C20H20O9)

Structural Information

Molecular Formula

SMILES

CC12C3=C(C(=C(C=C3CO)OC)O)OC(O1)(C4=C(C(=C(C=C4C2=O)OC)O)O)C

InChI

InChI=1S/C20H20O9/c1-19-12-8(7-21)5-10(26-3)15(23)17(12)28-20(2,29-19)13-9(18(19)25)6-11(27-4)14(22)16(13)24/h5-6,21-24H,7H2,1-4H3

InChIKey

LNYIJBSSELCSKA-UHFFFAOYSA-N

Compound name

6,11,12-trihydroxy-3-(hydroxymethyl)-5,13-dimethoxy-1,9-dimethyl-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-16-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]+	405.117996	189.5
[M+Na]+	427.099938	200.4
[M-H]-	403.103444	191.7
[M+NH4]+	422.144543	203.4
[M+K]+	443.073878	200.6
[M+H-H2O]+	387.107980	182.9
[M+HCOO]-	449.108921	197.7
[M+CH3COO]-	463.124571	222.2
[M+Na-2H]-	425.085386	196.8
[M]+	404.11017142	198.4
[M]-	404.11126858	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.117996

189.5

[M+Na]+

427.099938

200.4

[M-H]-

403.103444

191.7

[M+NH4]+

422.144543

203.4

[M+K]+

443.073878

200.6

[M+H-H2O]+

387.107980

182.9

[M+HCOO]-

449.108921

197.7

[M+CH3COO]-

463.124571

222.2

[M+Na-2H]-

425.085386

196.8

[M]+

404.11017142

198.4

[M]-

404.11126858

198.4

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

324518-10-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe