PubChemLite - Mangostenone b (C28H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C3CCC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)C

InChI

InChI=1S/C28H30O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9,11,13,29-30H,8,10,12H2,1-6H3

InChIKey

CTTYZRNOKDZJRY-UHFFFAOYSA-N

Compound name

10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one

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]+	463.21150	214.1
[M+Na]+	485.19344	225.2
[M-H]-	461.19694	221.2
[M+NH4]+	480.23804	225.9
[M+K]+	501.16738	223.6
[M+H-H2O]+	445.20148	204.1
[M+HCOO]-	507.20242	221.4
[M+CH3COO]-	521.21807	222.8
[M+Na-2H]-	483.17889	217.9
[M]+	462.20367	221.2
[M]-	462.20477	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.21150

214.1

[M+Na]+

485.19344

225.2

[M-H]-

461.19694

221.2

[M+NH4]+

480.23804

225.9

[M+K]+

501.16738

223.6

[M+H-H2O]+

445.20148

204.1

[M+HCOO]-

507.20242

221.4

[M+CH3COO]-

521.21807

222.8

[M+Na-2H]-

483.17889

217.9

[M]+

462.20367

221.2

[M]-

462.20477

221.2

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

Mangostenone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe