PubChemLite - (1r,3r,4r,5s,6s,8x)-1-acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one (C22H30O7)

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)O

InChI

InChI=1S/C22H30O7/c1-8-12(4)21(26)28-15(10-9-11(2)3)13(5)16-17(24)20-22(7,29-20)19(25)18(16)27-14(6)23/h8-9,15-18,20,24H,5,10H2,1-4,6-7H3/b12-8-

InChIKey

NTVBUJOKRXFMAK-WQLSENKSSA-N

Compound name

[2-(4-acetyloxy-2-hydroxy-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]+	407.20644	190.0
[M+Na]+	429.18838	195.9
[M-H]-	405.19188	193.4
[M+NH4]+	424.23298	197.6
[M+K]+	445.16232	193.9
[M+H-H2O]+	389.19642	186.3
[M+HCOO]-	451.19736	199.6
[M+CH3COO]-	465.21301	227.7
[M+Na-2H]-	427.17383	184.8
[M]+	406.19861	197.6
[M]-	406.19971	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.20644

190.0

[M+Na]+

429.18838

195.9

[M-H]-

405.19188

193.4

[M+NH4]+

424.23298

197.6

[M+K]+

445.16232

193.9

[M+H-H2O]+

389.19642

186.3

[M+HCOO]-

451.19736

199.6

[M+CH3COO]-

465.21301

227.7

[M+Na-2H]-

427.17383

184.8

[M]+

406.19861

197.6

[M]-

406.19971

197.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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