PubChemLite - Graphinone (C16H24O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C

InChI

InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12?,13-,14+,15+,16+/m1/s1

InChIKey

NESRXFGQJARQNM-LQFWQHRQSA-N

Compound name

(3S,4R,5S)-4-hydroxy-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

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]+	297.16966	173.5
[M+Na]+	319.15160	180.4
[M-H]-	295.15510	182.4
[M+NH4]+	314.19620	180.8
[M+K]+	335.12554	184.5
[M+H-H2O]+	279.15964	170.9
[M+HCOO]-	341.16058	183.8
[M+CH3COO]-	355.17623	209.7
[M+Na-2H]-	317.13705	176.4
[M]+	296.16183	181.3
[M]-	296.16293	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.16966

173.5

[M+Na]+

319.15160

180.4

[M-H]-

295.15510

182.4

[M+NH4]+

314.19620

180.8

[M+K]+

335.12554

184.5

[M+H-H2O]+

279.15964

170.9

[M+HCOO]-

341.16058

183.8

[M+CH3COO]-

355.17623

209.7

[M+Na-2H]-

317.13705

176.4

[M]+

296.16183

181.3

[M]-

296.16293

181.3

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

Graphinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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