Bolinaquinone (C22H30O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2CCC=C([C@]2(CC[C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)C)C

InChI

InChI=1S/C22H30O4/c1-13-7-6-8-16-14(2)21(3,9-10-22(13,16)4)12-15-19(24)17(23)11-18(26-5)20(15)25/h7,11,14,16,24H,6,8-10,12H2,1-5H3/t14-,16+,21-,22-/m1/s1

InChIKey

PYUXUMSQSVWNDS-NSAJDELNSA-N

Compound name

3-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

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	183.5
[M+Na]+	381.203638	191.2
[M-H]-	357.207144	189.6
[M+NH4]+	376.248243	201.4
[M+K]+	397.177578	187.2
[M+H-H2O]+	341.211680	177.1
[M+HCOO]-	403.212621	197.1
[M+CH3COO]-	417.228271	217.5
[M+Na-2H]-	379.189086	183.4
[M]+	358.21387142	183.1
[M]-	358.21496858	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.221696

183.5

[M+Na]+

381.203638

191.2

[M-H]-

357.207144

189.6

[M+NH4]+

376.248243

201.4

[M+K]+

397.177578

187.2

[M+H-H2O]+

341.211680

177.1

[M+HCOO]-

403.212621

197.1

[M+CH3COO]-

417.228271

217.5

[M+Na-2H]-

379.189086

183.4

[M]+

358.21387142

183.1

[M]-

358.21496858

183.1

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

Bolinaquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe