Angeolide (C24H28O4)

Structural Information

Molecular Formula

SMILES

CCC/C=C\1/C23CCC(C=C2C(=O)O1)C(C34C5=C(C=CCC5)C(=O)O4)CCC

InChI

InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-

InChIKey

DZMFTLLDUYBHLI-JAIQZWGSSA-N

Compound name

(2Z)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-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	184.3
[M+Na]+	403.187978	189.8
[M-H]-	379.191484	188.1
[M+NH4]+	398.232583	206.3
[M+K]+	419.161918	185.0
[M+H-H2O]+	363.196020	177.6
[M+HCOO]-	425.196961	190.9
[M+CH3COO]-	439.212611	193.0
[M+Na-2H]-	401.173426	187.0
[M]+	380.19821142	188.3
[M]-	380.19930858	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.206036

184.3

[M+Na]+

403.187978

189.8

[M-H]-

379.191484

188.1

[M+NH4]+

398.232583

206.3

[M+K]+

419.161918

185.0

[M+H-H2O]+

363.196020

177.6

[M+HCOO]-

425.196961

190.9

[M+CH3COO]-

439.212611

193.0

[M+Na-2H]-

401.173426

187.0

[M]+

380.19821142

188.3

[M]-

380.19930858

188.3

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

Angeolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe