PubChemLite - Sennidin c (C30H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO

InChI

InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)

InChIKey

PXSKWUOTHDALDG-UHFFFAOYSA-N

Compound name

9-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-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]+	525.11798	220.0
[M+Na]+	547.09992	226.9
[M-H]-	523.10342	223.1
[M+NH4]+	542.14452	225.1
[M+K]+	563.07386	223.1
[M+H-H2O]+	507.10796	210.0
[M+HCOO]-	569.10890	224.6
[M+CH3COO]-	583.12455	225.0
[M+Na-2H]-	545.08537	219.5
[M]+	524.11015	220.7
[M]-	524.11125	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.11798

220.0

[M+Na]+

547.09992

226.9

[M-H]-

523.10342

223.1

[M+NH4]+

542.14452

225.1

[M+K]+

563.07386

223.1

[M+H-H2O]+

507.10796

210.0

[M+HCOO]-

569.10890

224.6

[M+CH3COO]-

583.12455

225.0

[M+Na-2H]-

545.08537

219.5

[M]+

524.11015

220.7

[M]-

524.11125

220.7

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

Sennidin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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