PubChemLite - Chembl106942 (C28H18O10)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC(=C3C(=C2C(=O)O1)C(=O)C=C(C3=O)C4=CC(=O)C5=C6C(=CC(=C5C4=O)O)CC(OC6=O)C)O

InChI

InChI=1S/C28H18O10/c1-9-3-11-5-15(29)23-21(19(11)27(35)37-9)17(31)7-13(25(23)33)14-8-18(32)22-20-12(4-10(2)38-28(20)36)6-16(30)24(22)26(14)34/h5-10,29-30H,3-4H2,1-2H3

InChIKey

KKAMFSFWHHEWDZ-UHFFFAOYSA-N

Compound name

6-hydroxy-8-(6-hydroxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl)-3-methyl-3,4-dihydrobenzo[h]isochromene-1,7,10-trione

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]+	515.09728	217.0
[M+Na]+	537.07922	226.2
[M-H]-	513.08272	226.1
[M+NH4]+	532.12382	222.7
[M+K]+	553.05316	225.3
[M+H-H2O]+	497.08726	206.1
[M+HCOO]-	559.08820	222.4
[M+CH3COO]-	573.10385	224.2
[M+Na-2H]-	535.06467	216.0
[M]+	514.08945	220.2
[M]-	514.09055	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.09728

217.0

[M+Na]+

537.07922

226.2

[M-H]-

513.08272

226.1

[M+NH4]+

532.12382

222.7

[M+K]+

553.05316

225.3

[M+H-H2O]+

497.08726

206.1

[M+HCOO]-

559.08820

222.4

[M+CH3COO]-

573.10385

224.2

[M+Na-2H]-

535.06467

216.0

[M]+

514.08945

220.2

[M]-

514.09055

220.2

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

Chembl106942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe