PubChemLite - Avarone e (C22H30O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C(=CC3=O)OC)O)CCC=C2C)C

InChI

InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-16(23)11-17(26-5)20(25)19(15)24/h7,11,14,18,24H,6,8-10,12H2,1-5H3/t14-,18+,21+,22+/m0/s1

InChIKey

ZEMBAQORKKQPSC-YVUMSICPSA-N

Compound name

2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3-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	183.5
[M+Na]+	381.20364	191.2
[M-H]-	357.20714	189.6
[M+NH4]+	376.24824	201.4
[M+K]+	397.17758	187.2
[M+H-H2O]+	341.21168	177.1
[M+HCOO]-	403.21262	197.1
[M+CH3COO]-	417.22827	217.5
[M+Na-2H]-	379.18909	183.4
[M]+	358.21387	183.1
[M]-	358.21497	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

183.5

[M+Na]+

381.20364

191.2

[M-H]-

357.20714

189.6

[M+NH4]+

376.24824

201.4

[M+K]+

397.17758

187.2

[M+H-H2O]+

341.21168

177.1

[M+HCOO]-

403.21262

197.1

[M+CH3COO]-

417.22827

217.5

[M+Na-2H]-

379.18909

183.4

[M]+

358.21387

183.1

[M]-

358.21497

183.1

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

Avarone e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe