PubChemLite - Chebi:172650 (C25H30O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C(=C(C(=C1O)O)C=O)C(=O)C3CC=C(CC3(C2=O)C)CCC=C(C)C

InChI

InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3

InChIKey

YCZAHJSVHOSXPX-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde

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]+	411.21660	196.1
[M+Na]+	433.19854	203.4
[M-H]-	409.20204	198.4
[M+NH4]+	428.24314	210.3
[M+K]+	449.17248	198.3
[M+H-H2O]+	393.20658	190.3
[M+HCOO]-	455.20752	206.6
[M+CH3COO]-	469.22317	229.2
[M+Na-2H]-	431.18399	192.7
[M]+	410.20877	197.8
[M]-	410.20987	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21660

196.1

[M+Na]+

433.19854

203.4

[M-H]-

409.20204

198.4

[M+NH4]+

428.24314

210.3

[M+K]+

449.17248

198.3

[M+H-H2O]+

393.20658

190.3

[M+HCOO]-

455.20752

206.6

[M+CH3COO]-

469.22317

229.2

[M+Na-2H]-

431.18399

192.7

[M]+

410.20877

197.8

[M]-

410.20987

197.8

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

Chebi:172650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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