PubChemLite - Heliocide b1 (C26H32O5)

Structural Information

Molecular Formula

SMILES

CC1=CCC2(C(C1CC=C(C)C)C(=O)C3=C(C(=C(C(=C3C2=O)C(C)C)OC)O)C=O)C

InChI

InChI=1S/C26H32O5/c1-13(2)8-9-16-15(5)10-11-26(6)21(16)23(29)19-17(12-27)22(28)24(31-7)18(14(3)4)20(19)25(26)30/h8,10,12,14,16,21,28H,9,11H2,1-7H3

InChIKey

JIBJRIUIIPXXGN-UHFFFAOYSA-N

Compound name

2-hydroxy-3-methoxy-7,10a-dimethyl-8-(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]+	425.23226	198.4
[M+Na]+	447.21420	206.5
[M-H]-	423.21770	202.1
[M+NH4]+	442.25880	212.9
[M+K]+	463.18814	202.1
[M+H-H2O]+	407.22224	192.4
[M+HCOO]-	469.22318	210.0
[M+CH3COO]-	483.23883	235.6
[M+Na-2H]-	445.19965	194.5
[M]+	424.22443	202.6
[M]-	424.22553	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.23226

198.4

[M+Na]+

447.21420

206.5

[M-H]-

423.21770

202.1

[M+NH4]+

442.25880

212.9

[M+K]+

463.18814

202.1

[M+H-H2O]+

407.22224

192.4

[M+HCOO]-

469.22318

210.0

[M+CH3COO]-

483.23883

235.6

[M+Na-2H]-

445.19965

194.5

[M]+

424.22443

202.6

[M]-

424.22553

202.6

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

Heliocide b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe