PubChemLite - Skyrin (C30H18O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O

InChI

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

InChIKey

MQSXZQXHIJMNAF-UHFFFAOYSA-N

Compound name

2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-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.

Skyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe