PubChemLite - Tokinolide a (C24H28O4)

Structural Information

Molecular Formula

SMILES

CCC/C=C\1/C2=C(C3C(CC2)C45C3(CCC=C4)/C(=C\CCC)/OC5=O)C(=O)O1

InChI

InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+

InChIKey

UHSPLLCHEOVMGH-BUOZRGFLSA-N

Compound name

(6Z,16E)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-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]+	381.20604	185.4
[M+Na]+	403.18798	191.1
[M-H]-	379.19148	194.2
[M+NH4]+	398.23258	199.0
[M+K]+	419.16192	189.1
[M+H-H2O]+	363.19602	176.9
[M+HCOO]-	425.19696	196.8
[M+CH3COO]-	439.21261	222.3
[M+Na-2H]-	401.17343	184.7
[M]+	380.19821	194.9
[M]-	380.19931	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.20604

185.4

[M+Na]+

403.18798

191.1

[M-H]-

379.19148

194.2

[M+NH4]+

398.23258

199.0

[M+K]+

419.16192

189.1

[M+H-H2O]+

363.19602

176.9

[M+HCOO]-

425.19696

196.8

[M+CH3COO]-

439.21261

222.3

[M+Na-2H]-

401.17343

184.7

[M]+

380.19821

194.9

[M]-

380.19931

194.9

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

Tokinolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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