(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 (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]+	381.206036	185.4
[M+Na]+	403.187978	191.1
[M-H]-	379.191484	194.2
[M+NH4]+	398.232583	199.0
[M+K]+	419.161918	189.1
[M+H-H2O]+	363.196020	176.9
[M+HCOO]-	425.196961	196.8
[M+CH3COO]-	439.212611	222.3
[M+Na-2H]-	401.173426	184.7
[M]+	380.19821142	194.9
[M]-	380.19930858	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.206036

185.4

[M+Na]+

403.187978

191.1

[M-H]-

379.191484

194.2

[M+NH4]+

398.232583

199.0

[M+K]+

419.161918

189.1

[M+H-H2O]+

363.196020

176.9

[M+HCOO]-

425.196961

196.8

[M+CH3COO]-

439.212611

222.3

[M+Na-2H]-

401.173426

184.7

[M]+

380.19821142

194.9

[M]-

380.19930858

194.9

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

(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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe