PubChemLite - Aspergisidone (C24H24O7)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)/C(=C/C)/C)C)O

InChI

InChI=1S/C24H24O7/c1-7-10(3)14-9-15(25)12(5)20-17(14)24(29)31-21-13(6)19(26)18(23(27)28)16(11(4)8-2)22(21)30-20/h7-9,25-26H,1-6H3,(H,27,28)/b10-7+,11-8+

InChIKey

AQEVIPMAHKXMTE-AMMQDNIMSA-N

Compound name

1,7-bis[(E)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

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]+	425.15948	196.7
[M+Na]+	447.14142	204.1
[M-H]-	423.14492	202.0
[M+NH4]+	442.18602	204.9
[M+K]+	463.11536	208.0
[M+H-H2O]+	407.14946	192.0
[M+HCOO]-	469.15040	206.8
[M+CH3COO]-	483.16605	230.2
[M+Na-2H]-	445.12687	193.8
[M]+	424.15165	199.6
[M]-	424.15275	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.15948

196.7

[M+Na]+

447.14142

204.1

[M-H]-

423.14492

202.0

[M+NH4]+

442.18602

204.9

[M+K]+

463.11536

208.0

[M+H-H2O]+

407.14946

192.0

[M+HCOO]-

469.15040

206.8

[M+CH3COO]-

483.16605

230.2

[M+Na-2H]-

445.12687

193.8

[M]+

424.15165

199.6

[M]-

424.15275

199.6

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

Aspergisidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe