PubChemLite - Rheidin a (C30H20O9)

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)O

InChI

InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39)

InChIKey

RRIVQXPGYSPESH-UHFFFAOYSA-N

Compound name

4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-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	221.4
[M+Na]+	547.09992	229.0
[M-H]-	523.10342	224.8
[M+NH4]+	542.14452	226.7
[M+K]+	563.07386	225.4
[M+H-H2O]+	507.10796	211.4
[M+HCOO]-	569.10890	225.9
[M+CH3COO]-	583.12455	226.6
[M+Na-2H]-	545.08537	220.1
[M]+	524.11015	222.5
[M]-	524.11125	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.11798

221.4

[M+Na]+

547.09992

229.0

[M-H]-

523.10342

224.8

[M+NH4]+

542.14452

226.7

[M+K]+

563.07386

225.4

[M+H-H2O]+

507.10796

211.4

[M+HCOO]-

569.10890

225.9

[M+CH3COO]-

583.12455

226.6

[M+Na-2H]-

545.08537

220.1

[M]+

524.11015

222.5

[M]-

524.11125

222.5

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

Rheidin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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