PubChemLite - Mangostenone a (C28H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C2=O)O)C

InChI

InChI=1S/C28H28O6/c1-14(2)7-8-16-20-24(31)21-19(13-18-15(22(21)29)9-11-27(3,4)33-18)32-25(20)17-10-12-28(5,6)34-26(17)23(16)30/h7,9-13,29-30H,8H2,1-6H3

InChIKey

YXCXOSIXGSUDDV-UHFFFAOYSA-N

Compound name

10,15-dihydroxy-7,7,19,19-tetramethyl-11-(3-methylbut-2-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16(21),17-octaen-13-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]+	461.19588	213.9
[M+Na]+	483.17782	226.0
[M-H]-	459.18132	221.5
[M+NH4]+	478.22242	225.9
[M+K]+	499.15176	224.3
[M+H-H2O]+	443.18586	203.8
[M+HCOO]-	505.18680	222.7
[M+CH3COO]-	519.20245	223.1
[M+Na-2H]-	481.16327	218.5
[M]+	460.18805	222.4
[M]-	460.18915	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.19588

213.9

[M+Na]+

483.17782

226.0

[M-H]-

459.18132

221.5

[M+NH4]+

478.22242

225.9

[M+K]+

499.15176

224.3

[M+H-H2O]+

443.18586

203.8

[M+HCOO]-

505.18680

222.7

[M+CH3COO]-

519.20245

223.1

[M+Na-2H]-

481.16327

218.5

[M]+

460.18805

222.4

[M]-

460.18915

222.4

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

Mangostenone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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