Xenovulene a (C22H30O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC(/C=C/C[C@@]2([C@@H](CC1)[C@H]3[C@@H]4[C@H](CO3)C(=O)C(=C4O2)O)C)(C)C

InChI

InChI=1S/C22H30O4/c1-13-6-7-15-19-16-14(12-25-19)17(23)18(24)20(16)26-22(15,4)10-5-9-21(2,3)11-8-13/h5,8-9,14-16,19,24H,6-7,10-12H2,1-4H3/b9-5+,13-8+/t14-,15-,16-,19-,22+/m0/s1

InChIKey

WDFUVZRTUNQXHC-KVPIFFDFSA-N

Compound name

(1S,2S,5E,9E,12R,17R,20S)-15-hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo[12.5.1.02,12.017,20]icosa-5,9,14-trien-16-one

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]+	359.221696	182.7
[M+Na]+	381.203638	190.5
[M-H]-	357.207144	186.0
[M+NH4]+	376.248243	201.0
[M+K]+	397.177578	188.5
[M+H-H2O]+	341.211680	182.6
[M+HCOO]-	403.212621	193.0
[M+CH3COO]-	417.228271	192.3
[M+Na-2H]-	379.189086	182.2
[M]+	358.21387142	181.3
[M]-	358.21496858	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.221696

182.7

[M+Na]+

381.203638

190.5

[M-H]-

357.207144

186.0

[M+NH4]+

376.248243

201.0

[M+K]+

397.177578

188.5

[M+H-H2O]+

341.211680

182.6

[M+HCOO]-

403.212621

193.0

[M+CH3COO]-

417.228271

192.3

[M+Na-2H]-

379.189086

182.2

[M]+

358.21387142

181.3

[M]-

358.21496858

181.3

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

Xenovulene a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe