PubChemLite - Illimaquinone 6'-acetate (C24H32O5)

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(=O)C)CCCC2=C)C

InChI

InChI=1S/C24H32O5/c1-14-8-7-9-20-23(14,4)11-10-15(2)24(20,5)13-17-21(27)19(28-6)12-18(26)22(17)29-16(3)25/h12,15,20H,1,7-11,13H2,2-6H3/t15-,20+,23+,24+/m0/s1

InChIKey

UTCHWIKWEFNPOQ-LLUPRIMMSA-N

Compound name

[2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

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]+	401.23226	191.3
[M+Na]+	423.21420	197.6
[M-H]-	399.21770	197.9
[M+NH4]+	418.25880	207.7
[M+K]+	439.18814	194.5
[M+H-H2O]+	383.22224	184.8
[M+HCOO]-	445.22318	203.8
[M+CH3COO]-	459.23883	227.3
[M+Na-2H]-	421.19965	189.1
[M]+	400.22443	191.4
[M]-	400.22553	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

191.3

[M+Na]+

423.21420

197.6

[M-H]-

399.21770

197.9

[M+NH4]+

418.25880

207.7

[M+K]+

439.18814

194.5

[M+H-H2O]+

383.22224

184.8

[M+HCOO]-

445.22318

203.8

[M+CH3COO]-

459.23883

227.3

[M+Na-2H]-

421.19965

189.1

[M]+

400.22443

191.4

[M]-

400.22553

191.4

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

Illimaquinone 6'-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe