PubChemLite - 5-demethoxyubiquinone-9 (C53H80O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+

InChIKey

XLPIHYMHOSPCOZ-IQSNHBBHSA-N

Compound name

5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]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]+	765.61798	274.3
[M+Na]+	787.59992	288.3
[M-H]-	763.60342	272.8
[M+NH4]+	782.64452	290.7
[M+K]+	803.57386	294.1
[M+H-H2O]+	747.60796	278.9
[M+HCOO]-	809.60890	271.5
[M+CH3COO]-	823.62455	301.7
[M+Na-2H]-	785.58537	263.4
[M]+	764.61015	274.5
[M]-	764.61125	274.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.61798

274.3

[M+Na]+

787.59992

288.3

[M-H]-

763.60342

272.8

[M+NH4]+

782.64452

290.7

[M+K]+

803.57386

294.1

[M+H-H2O]+

747.60796

278.9

[M+HCOO]-

809.60890

271.5

[M+CH3COO]-

823.62455

301.7

[M+Na-2H]-

785.58537

263.4

[M]+

764.61015

274.5

[M]-

764.61125

274.5

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

5-demethoxyubiquinone-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe