PubChemLite - Emodin dianthrone (C30H20O8)

Structural Information

Molecular Formula

SMILES

CC1=CC\2=C(C(=C1)O)C(=O)C3=C(/C2=C\4/C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O

InChI

InChI=1S/C30H20O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,31-36H,1-2H3/b24-23-

InChIKey

FNQXONDLUBKCKL-VHXPQNKSSA-N

Compound name

(10Z)-1,3,8-trihydroxy-6-methyl-10-(2,4,5-trihydroxy-7-methyl-10-oxoanthracen-9-ylidene)anthracen-9-one

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	221.8
[M+Na]+	531.10502	231.2
[M-H]-	507.10852	225.7
[M+NH4]+	526.14962	228.4
[M+K]+	547.07896	226.0
[M+H-H2O]+	491.11306	212.0
[M+HCOO]-	553.11400	227.2
[M+CH3COO]-	567.12965	227.6
[M+Na-2H]-	529.09047	220.3
[M]+	508.11525	222.5
[M]-	508.11635	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.12308

221.8

[M+Na]+

531.10502

231.2

[M-H]-

507.10852

225.7

[M+NH4]+

526.14962

228.4

[M+K]+

547.07896

226.0

[M+H-H2O]+

491.11306

212.0

[M+HCOO]-

553.11400

227.2

[M+CH3COO]-

567.12965

227.6

[M+Na-2H]-

529.09047

220.3

[M]+

508.11525

222.5

[M]-

508.11635

222.5

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

Emodin dianthrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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