PubChemLite - Cladofulvin(2-) (C30H18O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1C3=C4C(=C(C=C3C)O)C(=O)C5=C(C4=O)C=CC(=C5O)O)O)C(=O)C6=C(C2=O)C=CC(=C6O)O

InChI

InChI=1S/C30H18O10/c1-9-7-13-21(29(39)19-11(24(13)34)3-5-14(31)26(19)36)28(38)18(9)17-10(2)8-16(33)22-23(17)25(35)12-4-6-15(32)27(37)20(12)30(22)40/h3-8,31-33,36-38H,1-2H3

InChIKey

XHKQDFVQROFUEL-UHFFFAOYSA-N

Compound name

1,7,8-trihydroxy-3-methyl-2-(4,5,6-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione

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]+	539.09728	228.1
[M+Na]+	561.07922	243.8
[M+NH4]+	556.12382	232.0
[M+K]+	577.05316	238.3
[M-H]-	537.08272	230.9
[M+Na-2H]-	559.06467	227.5
[M]+	538.08945	231.1
[M]-	538.09055	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.09728

228.1

[M+Na]+

561.07922

243.8

[M+NH4]+

556.12382

232.0

[M+K]+

577.05316

238.3

[M-H]-

537.08272

230.9

[M+Na-2H]-

559.06467

227.5

[M]+

538.08945

231.1

[M]-

538.09055

231.1

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

Cladofulvin(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe