PubChemLite - Epicocconone (C23H22O7)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C=C/C(=O)/C=C(/C1=C2C=C3C[C@H](OC=C3C(=O)[C@]2(OC1=O)C)CO)\O

InChI

InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3/b4-3+,6-5+,8-7+,19-11-/t16-,23-/m0/s1

InChIKey

JKMBMIMLVFMXRW-LYYFRFARSA-N

Compound name

(6S,9aS)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxodeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione

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]+	411.14385	195.3
[M+Na]+	433.12579	201.9
[M-H]-	409.12929	198.5
[M+NH4]+	428.17039	207.7
[M+K]+	449.09973	197.7
[M+H-H2O]+	393.13383	190.6
[M+HCOO]-	455.13477	206.6
[M+CH3COO]-	469.15042	220.4
[M+Na-2H]-	431.11124	194.3
[M]+	410.13602	197.8
[M]-	410.13712	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14385

195.3

[M+Na]+

433.12579

201.9

[M-H]-

409.12929

198.5

[M+NH4]+

428.17039

207.7

[M+K]+

449.09973

197.7

[M+H-H2O]+

393.13383

190.6

[M+HCOO]-

455.13477

206.6

[M+CH3COO]-

469.15042

220.4

[M+Na-2H]-

431.11124

194.3

[M]+

410.13602

197.8

[M]-

410.13712

197.8

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

Epicocconone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe