PubChemLite - Heliocide h4 (C25H30O5)

Structural Information

Molecular Formula

SMILES

CC1=CCC2C(=O)C3=C(C(=C(C(=C3C(=O)C2(C1CC=C(C)C)C)C(C)C)O)O)C=O

InChI

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

InChIKey

PHFQEHPMSYAMIH-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-6,10a-dimethyl-5-(3-methylbut-2-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	198.8
[M+Na]+	433.19854	210.0
[M+NH4]+	428.24314	205.3
[M+K]+	449.17248	202.4
[M-H]-	409.20204	199.0
[M+Na-2H]-	431.18399	199.1
[M]+	410.20877	200.4
[M]-	410.20987	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21660

198.8

[M+Na]+

433.19854

210.0

[M+NH4]+

428.24314

205.3

[M+K]+

449.17248

202.4

[M-H]-

409.20204

199.0

[M+Na-2H]-

431.18399

199.1

[M]+

410.20877

200.4

[M]-

410.20987

200.4

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

Heliocide h4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe