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	226.7
[M+Na]+	561.07922	236.6
[M-H]-	537.08272	231.0
[M+NH4]+	556.12382	232.0
[M+K]+	577.05316	233.7
[M+H-H2O]+	521.08726	216.6
[M+HCOO]-	583.08820	232.0
[M+CH3COO]-	597.10385	232.5
[M+Na-2H]-	559.06467	224.6
[M]+	538.08945	230.4
[M]-	538.09055	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.09728

226.7

[M+Na]+

561.07922

236.6

[M-H]-

537.08272

231.0

[M+NH4]+

556.12382

232.0

[M+K]+

577.05316

233.7

[M+H-H2O]+

521.08726

216.6

[M+HCOO]-

583.08820

232.0

[M+CH3COO]-

597.10385

232.5

[M+Na-2H]-

559.06467

224.6

[M]+

538.08945

230.4

[M]-

538.09055

230.4

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