PubChemLite - Quinone 7 (C28H12O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C=CC=C4C3=C5C6=C(C=CC=C6C4=O)C7=C8C5=C2C(=C1)C(=O)C8=CC=C7

InChI

InChI=1S/C28H12O2/c29-27-17-9-1-5-13-14-6-2-11-19-22(14)26-24-16(8-4-12-20(24)28(19)30)15-7-3-10-18(27)23(15)25(26)21(13)17/h1-12H

InChIKey

LEEJQTWXRMXYIB-UHFFFAOYSA-N

Compound name

octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-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]+	381.09102	188.7
[M+Na]+	403.07296	199.2
[M-H]-	379.07646	195.1
[M+NH4]+	398.11756	206.4
[M+K]+	419.04690	191.5
[M+H-H2O]+	363.08100	174.2
[M+HCOO]-	425.08194	202.3
[M+CH3COO]-	439.09759	198.2
[M+Na-2H]-	401.05841	200.6
[M]+	380.08319	197.4
[M]-	380.08429	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.09102

188.7

[M+Na]+

403.07296

199.2

[M-H]-

379.07646

195.1

[M+NH4]+

398.11756

206.4

[M+K]+

419.04690

191.5

[M+H-H2O]+

363.08100

174.2

[M+HCOO]-

425.08194

202.3

[M+CH3COO]-

439.09759

198.2

[M+Na-2H]-

401.05841

200.6

[M]+

380.08319

197.4

[M]-

380.08429

197.4

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

Quinone 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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