PubChemLite - 2-[[(1r)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(methylamino)-1,4-benzoquinone (C22H31NO2)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C([C@]1(C)CC3=CC(=O)C(=CC3=O)NC)CCC=C2C)C

InChI

InChI=1S/C22H31NO2/c1-14-7-6-8-20-21(14,3)10-9-15(2)22(20,4)13-16-11-19(25)17(23-5)12-18(16)24/h7,11-12,15,20,23H,6,8-10,13H2,1-5H3/t15?,20?,21?,22-/m1/s1

InChIKey

AGVBOCPGXNSSLL-GKIFMKAESA-N

Compound name

2-[[(1R)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(methylamino)cyclohexa-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]+	342.24275	181.5
[M+Na]+	364.22469	188.1
[M-H]-	340.22819	188.4
[M+NH4]+	359.26929	200.3
[M+K]+	380.19863	183.5
[M+H-H2O]+	324.23273	174.4
[M+HCOO]-	386.23367	197.3
[M+CH3COO]-	400.24932	219.3
[M+Na-2H]-	362.21014	182.3
[M]+	341.23492	178.8
[M]-	341.23602	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.24275

181.5

[M+Na]+

364.22469

188.1

[M-H]-

340.22819

188.4

[M+NH4]+

359.26929

200.3

[M+K]+

380.19863

183.5

[M+H-H2O]+

324.23273

174.4

[M+HCOO]-

386.23367

197.3

[M+CH3COO]-

400.24932

219.3

[M+Na-2H]-

362.21014

182.3

[M]+

341.23492

178.8

[M]-

341.23602

178.8

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

2-[[(1r)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(methylamino)-1,4-benzoquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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