PubChemLite - Isoplumericin (C15H14O6)

Structural Information

Molecular Formula

SMILES

C/C=C\1/[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O

InChI

InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1

InChIKey

VFXXNAVZODKBIW-SIEBBUFOSA-N

Compound name

methyl (1S,4S,8R,10S,11Z,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate

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]+	291.08632	160.1
[M+Na]+	313.06826	169.0
[M-H]-	289.07176	168.7
[M+NH4]+	308.11286	182.0
[M+K]+	329.04220	169.6
[M+H-H2O]+	273.07630	159.1
[M+HCOO]-	335.07724	176.5
[M+CH3COO]-	349.09289	173.5
[M+Na-2H]-	311.05371	162.6
[M]+	290.07849	166.4
[M]-	290.07959	166.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.08632

160.1

[M+Na]+

313.06826

169.0

[M-H]-

289.07176

168.7

[M+NH4]+

308.11286

182.0

[M+K]+

329.04220

169.6

[M+H-H2O]+

273.07630

159.1

[M+HCOO]-

335.07724

176.5

[M+CH3COO]-

349.09289

173.5

[M+Na-2H]-

311.05371

162.6

[M]+

290.07849

166.4

[M]-

290.07959

166.4

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

Isoplumericin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe