PubChemLite - Nsc117278 (C30H22O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)C4=C(C5=CC=CC=C5C(=O)C4=O)O

InChI

InChI=1S/C30H22O9/c1-37-19-12-14(13-20(38-2)30(19)39-3)21(22-24(31)15-8-4-6-10-17(15)26(33)28(22)35)23-25(32)16-9-5-7-11-18(16)27(34)29(23)36/h4-13,21,31-32H,1-3H3

InChIKey

PLOVQMAFUIGRKS-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]naphthalene-1,2-dione

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]+	527.13368	222.7
[M+Na]+	549.11562	230.4
[M-H]-	525.11912	232.1
[M+NH4]+	544.16022	228.2
[M+K]+	565.08956	227.9
[M+H-H2O]+	509.12366	211.0
[M+HCOO]-	571.12460	236.0
[M+CH3COO]-	585.14025	250.1
[M+Na-2H]-	547.10107	220.3
[M]+	526.12585	228.7
[M]-	526.12695	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.13368

222.7

[M+Na]+

549.11562

230.4

[M-H]-

525.11912

232.1

[M+NH4]+

544.16022

228.2

[M+K]+

565.08956

227.9

[M+H-H2O]+

509.12366

211.0

[M+HCOO]-

571.12460

236.0

[M+CH3COO]-

585.14025

250.1

[M+Na-2H]-

547.10107

220.3

[M]+

526.12585

228.7

[M]-

526.12695

228.7

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

Nsc117278

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe