PubChemLite - 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]+	359.22170	182.0
[M+Na]+	381.20364	191.6
[M+NH4]+	376.24824	192.3
[M+K]+	397.17758	185.8
[M-H]-	357.20714	186.0
[M+Na-2H]-	379.18909	182.8
[M]+	358.21387	184.6
[M]-	358.21497	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

182.0

[M+Na]+

381.20364

191.6

[M+NH4]+

376.24824

192.3

[M+K]+

397.17758

185.8

[M-H]-

357.20714

186.0

[M+Na-2H]-

379.18909

182.8

[M]+

358.21387

184.6

[M]-

358.21497

184.6

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