PubChemLite - Rheidin b (C30H20O8)

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=CC=C3O

InChI

InChI=1S/C30H20O8/c1-12-8-16-22(14-4-2-6-18(31)24(14)28(35)26(16)20(33)9-12)23-15-5-3-7-19(32)25(15)29(36)27-17(23)10-13(30(37)38)11-21(27)34/h2-11,22-23,31-34H,1H3,(H,37,38)

InChIKey

BYPYDHLERFKKKV-UHFFFAOYSA-N

Compound name

9-(4,5-dihydroxy-2-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]+	509.12308	218.3
[M+Na]+	531.10502	226.2
[M-H]-	507.10852	222.7
[M+NH4]+	526.14962	224.9
[M+K]+	547.07896	221.7
[M+H-H2O]+	491.11306	208.1
[M+HCOO]-	553.11400	224.4
[M+CH3COO]-	567.12965	224.1
[M+Na-2H]-	529.09047	217.7
[M]+	508.11525	219.2
[M]-	508.11635	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.12308

218.3

[M+Na]+

531.10502

226.2

[M-H]-

507.10852

222.7

[M+NH4]+

526.14962

224.9

[M+K]+

547.07896

221.7

[M+H-H2O]+

491.11306

208.1

[M+HCOO]-

553.11400

224.4

[M+CH3COO]-

567.12965

224.1

[M+Na-2H]-

529.09047

217.7

[M]+

508.11525

219.2

[M]-

508.11635

219.2

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

Rheidin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe