PubChemLite - Ilimaquinone (C22H30O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C

InChI

InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1

InChIKey

JJWITJNSXCXULM-YVUMSICPSA-N

Compound name

3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-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	183.2
[M+Na]+	381.20364	190.1
[M-H]-	357.20714	188.8
[M+NH4]+	376.24824	200.9
[M+K]+	397.17758	185.7
[M+H-H2O]+	341.21168	177.0
[M+HCOO]-	403.21262	195.5
[M+CH3COO]-	417.22827	217.3
[M+Na-2H]-	379.18909	182.2
[M]+	358.21387	180.7
[M]-	358.21497	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

183.2

[M+Na]+

381.20364

190.1

[M-H]-

357.20714

188.8

[M+NH4]+

376.24824

200.9

[M+K]+

397.17758

185.7

[M+H-H2O]+

341.21168

177.0

[M+HCOO]-

403.21262

195.5

[M+CH3COO]-

417.22827

217.3

[M+Na-2H]-

379.18909

182.2

[M]+

358.21387

180.7

[M]-

358.21497

180.7

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

Ilimaquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe