3b,6b-diangeloyloxy-7(11)-eremophilen-12,8b-olide (C25H34O6)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1CCC2CC3C(=C(C(=O)O3)C)C(C2(C1C)C)OC(=O)/C(=C\C)/C

InChI

InChI=1S/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9-

InChIKey

GNUFDZISEWLEOG-QKPPEBSVSA-N

Compound name

[3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate

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]+	431.242806	201.9
[M+Na]+	453.224748	206.3
[M-H]-	429.228254	206.2
[M+NH4]+	448.269353	216.5
[M+K]+	469.198688	204.3
[M+H-H2O]+	413.232790	197.6
[M+HCOO]-	475.233731	210.9
[M+CH3COO]-	489.249381	233.1
[M+Na-2H]-	451.210196	195.5
[M]+	430.23498142	204.2
[M]-	430.23607858	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.242806

201.9

[M+Na]+

453.224748

206.3

[M-H]-

429.228254

206.2

[M+NH4]+

448.269353

216.5

[M+K]+

469.198688

204.3

[M+H-H2O]+

413.232790

197.6

[M+HCOO]-

475.233731

210.9

[M+CH3COO]-

489.249381

233.1

[M+Na-2H]-

451.210196

195.5

[M]+

430.23498142

204.2

[M]-

430.23607858

204.2

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

3b,6b-diangeloyloxy-7(11)-eremophilen-12,8b-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe