PubChemLite - Heliocide b2 (C26H32O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C(=C(C(=C1OC)O)C=O)C(=O)C3CC(=CCC3(C2=O)C)CCC=C(C)C

InChI

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

InChIKey

FGQZFAWOAMMXKN-UHFFFAOYSA-N

Compound name

2-hydroxy-3-methoxy-10a-methyl-7-(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]+	425.23226	199.8
[M+Na]+	447.21420	207.1
[M-H]-	423.21770	203.2
[M+NH4]+	442.25880	214.0
[M+K]+	463.18814	202.5
[M+H-H2O]+	407.22224	193.4
[M+HCOO]-	469.22318	211.4
[M+CH3COO]-	483.23883	234.2
[M+Na-2H]-	445.19965	196.3
[M]+	424.22443	203.5
[M]-	424.22553	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.23226

199.8

[M+Na]+

447.21420

207.1

[M-H]-

423.21770

203.2

[M+NH4]+

442.25880

214.0

[M+K]+

463.18814

202.5

[M+H-H2O]+

407.22224

193.4

[M+HCOO]-

469.22318

211.4

[M+CH3COO]-

483.23883

234.2

[M+Na-2H]-

445.19965

196.3

[M]+

424.22443

203.5

[M]-

424.22553

203.5

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

Heliocide b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe