PubChemLite - 3-demethylubiquinol-9 (C53H82O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1O)O)OC)O)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/C53H82O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,54-56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+

InChIKey

ALAJATOGWWBPQT-NSCWJZNLSA-N

Compound name

3-methoxy-6-methyl-5-[(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]benzene-1,2,4-triol

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]+	783.62862	295.9
[M+Na]+	805.61056	297.1
[M+NH4]+	800.65516	296.8
[M+K]+	821.58450	297.9
[M-H]-	781.61406	289.7
[M+Na-2H]-	803.59601	294.0
[M]+	782.62079	294.4
[M]-	782.62189	294.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.62862

295.9

[M+Na]+

805.61056

297.1

[M+NH4]+

800.65516

296.8

[M+K]+

821.58450

297.9

[M-H]-

781.61406

289.7

[M+Na-2H]-

803.59601

294.0

[M]+

782.62079

294.4

[M]-

782.62189

294.4

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

3-demethylubiquinol-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe