PubChemLite - Chembl554301 (C26H18O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(C(=C(C=C5CC4)C(=O)O)C(=O)O)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C26H18O11/c1-7-12(27)6-10-15(19(7)28)23(32)18-17(20(10)29)22(31)14-9(24(18)37-2)4-3-8-5-11(25(33)34)16(26(35)36)21(30)13(8)14/h5-6,27-28,30-31H,3-4H2,1-2H3,(H,33,34)(H,35,36)

InChIKey

AEGSUKOOPAIVAC-UHFFFAOYSA-N

Compound name

1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2,3-dicarboxylic acid

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]+	507.09218	209.9
[M+Na]+	529.07412	217.5
[M-H]-	505.07762	210.2
[M+NH4]+	524.11872	216.2
[M+K]+	545.04806	216.5
[M+H-H2O]+	489.08216	202.3
[M+HCOO]-	551.08310	214.1
[M+CH3COO]-	565.09875	245.3
[M+Na-2H]-	527.05957	208.5
[M]+	506.08435	214.2
[M]-	506.08545	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.09218

209.9

[M+Na]+

529.07412

217.5

[M-H]-

505.07762

210.2

[M+NH4]+

524.11872

216.2

[M+K]+

545.04806

216.5

[M+H-H2O]+

489.08216

202.3

[M+HCOO]-

551.08310

214.1

[M+CH3COO]-

565.09875

245.3

[M+Na-2H]-

527.05957

208.5

[M]+

506.08435

214.2

[M]-

506.08545

214.2

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

Chembl554301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe