PubChemLite - Italidipyrone (C29H34O10)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2O)C(=O)C(C)CC)O)CC3=C(C(=C(OC3=O)CC)C)O)O)O)C

InChI

InChI=1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3

InChIKey

NAKDDLYFPVLAAL-UHFFFAOYSA-N

Compound name

6-ethyl-3-[[3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl]methyl]-4-hydroxy-5-methylpyran-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]+	543.22248	232.5
[M+Na]+	565.20442	240.6
[M-H]-	541.20792	239.2
[M+NH4]+	560.24902	232.6
[M+K]+	581.17836	240.3
[M+H-H2O]+	525.21246	222.6
[M+HCOO]-	587.21340	243.0
[M+CH3COO]-	601.22905	253.0
[M+Na-2H]-	563.18987	223.8
[M]+	542.21465	242.6
[M]-	542.21575	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.22248

232.5

[M+Na]+

565.20442

240.6

[M-H]-

541.20792

239.2

[M+NH4]+

560.24902

232.6

[M+K]+

581.17836

240.3

[M+H-H2O]+

525.21246

222.6

[M+HCOO]-

587.21340

243.0

[M+CH3COO]-

601.22905

253.0

[M+Na-2H]-

563.18987

223.8

[M]+

542.21465

242.6

[M]-

542.21575

242.6

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

Italidipyrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe