PubChemLite - (1s,3s,4s,5r,6x,8x)-1,5-diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one (C24H32O8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC(CC=C(C)C)C(=C)C1C(C2C(O2)(C(=O)C1OC(=O)C)C)OC(=O)C

InChI

InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9-

InChIKey

ZCWNIRCWJUACBO-LCYFTJDESA-N

Compound name

[2-(2,4-diacetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl)-6-methylhepta-1,5-dien-3-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]+	449.21700	198.4
[M+Na]+	471.19894	203.8
[M-H]-	447.20244	202.7
[M+NH4]+	466.24354	204.8
[M+K]+	487.17288	202.6
[M+H-H2O]+	431.20698	194.6
[M+HCOO]-	493.20792	208.2
[M+CH3COO]-	507.22357	237.0
[M+Na-2H]-	469.18439	192.1
[M]+	448.20917	208.5
[M]-	448.21027	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.21700

198.4

[M+Na]+

471.19894

203.8

[M-H]-

447.20244

202.7

[M+NH4]+

466.24354

204.8

[M+K]+

487.17288

202.6

[M+H-H2O]+

431.20698

194.6

[M+HCOO]-

493.20792

208.2

[M+CH3COO]-

507.22357

237.0

[M+Na-2H]-

469.18439

192.1

[M]+

448.20917

208.5

[M]-

448.21027

208.5

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

(1s,3s,4s,5r,6x,8x)-1,5-diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe