PubChemLite - Rheidin c (C31H22O9)

Structural Information

Molecular Formula

SMILES

CC1=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)OC

InChI

InChI=1S/C31H22O9/c1-12-6-16-24(18-10-14(40-2)11-22(35)28(18)30(37)26(16)20(33)7-12)23-15-4-3-5-19(32)25(15)29(36)27-17(23)8-13(31(38)39)9-21(27)34/h3-11,23-24,32-35H,1-2H3,(H,38,39)

InChIKey

NJQDJYRXLQEGRB-UHFFFAOYSA-N

Compound name

9-(4,5-dihydroxy-2-methoxy-7-methyl-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]+	539.13368	225.8
[M+Na]+	561.11562	233.3
[M-H]-	537.11912	230.2
[M+NH4]+	556.16022	231.1
[M+K]+	577.08956	230.1
[M+H-H2O]+	521.12366	215.2
[M+HCOO]-	583.12460	231.3
[M+CH3COO]-	597.14025	231.1
[M+Na-2H]-	559.10107	224.3
[M]+	538.12585	228.6
[M]-	538.12695	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.13368

225.8

[M+Na]+

561.11562

233.3

[M-H]-

537.11912

230.2

[M+NH4]+

556.16022

231.1

[M+K]+

577.08956

230.1

[M+H-H2O]+

521.12366

215.2

[M+HCOO]-

583.12460

231.3

[M+CH3COO]-

597.14025

231.1

[M+Na-2H]-

559.10107

224.3

[M]+

538.12585

228.6

[M]-

538.12695

228.6

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

Rheidin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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