PubChemLite - 6'-methyl illimaquinone (C23H32O4)

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)OC)CCCC2=C)C

InChI

InChI=1S/C23H32O4/c1-14-8-7-9-19-22(14,3)11-10-15(2)23(19,4)13-16-20(25)18(26-5)12-17(24)21(16)27-6/h12,15,19H,1,7-11,13H2,2-6H3/t15-,19+,22+,23+/m0/s1

InChIKey

CLFBEGTWMQIPNO-OVOQHVDUSA-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]-2,5-dimethoxycyclohexa-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]+	373.23735	186.4
[M+Na]+	395.21929	193.3
[M-H]-	371.22279	193.2
[M+NH4]+	390.26389	204.2
[M+K]+	411.19323	189.5
[M+H-H2O]+	355.22733	179.6
[M+HCOO]-	417.22827	199.8
[M+CH3COO]-	431.24392	222.5
[M+Na-2H]-	393.20474	185.3
[M]+	372.22952	186.0
[M]-	372.23062	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

186.4

[M+Na]+

395.21929

193.3

[M-H]-

371.22279

193.2

[M+NH4]+

390.26389

204.2

[M+K]+

411.19323

189.5

[M+H-H2O]+

355.22733

179.6

[M+HCOO]-

417.22827

199.8

[M+CH3COO]-

431.24392

222.5

[M+Na-2H]-

393.20474

185.3

[M]+

372.22952

186.0

[M]-

372.23062

186.0

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

6'-methyl illimaquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe