PubChemLite - 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]+	359.22170	185.7
[M+Na]+	381.20364	197.8
[M+NH4]+	376.24824	195.8
[M+K]+	397.17758	187.1
[M-H]-	357.20714	189.1
[M+Na-2H]-	379.18909	191.6
[M]+	358.21387	188.7
[M]-	358.21497	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

185.7

[M+Na]+

381.20364

197.8

[M+NH4]+

376.24824

195.8

[M+K]+

397.17758

187.1

[M-H]-

357.20714

189.1

[M+Na-2H]-

379.18909

191.6

[M]+

358.21387

188.7

[M]-

358.21497

188.7

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