PubChemLite - 6-methoxy-3-methyl-2-octaprenylquinol (C48H74O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1O)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)/CCC=C(C)C

InChI

InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+

InChIKey

HDSGDGSLNMIMKU-KFSSTAEESA-N

Compound name

5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol

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]+	699.57108	258.5
[M+Na]+	721.55302	269.3
[M-H]-	697.55652	254.2
[M+NH4]+	716.59762	267.9
[M+K]+	737.52696	273.6
[M+H-H2O]+	681.56106	260.5
[M+HCOO]-	743.56200	254.2
[M+CH3COO]-	757.57765	285.7
[M+Na-2H]-	719.53847	246.3
[M]+	698.56325	256.2
[M]-	698.56435	256.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.57108

258.5

[M+Na]+

721.55302

269.3

[M-H]-

697.55652

254.2

[M+NH4]+

716.59762

267.9

[M+K]+

737.52696

273.6

[M+H-H2O]+

681.56106

260.5

[M+HCOO]-

743.56200

254.2

[M+CH3COO]-

757.57765

285.7

[M+Na-2H]-

719.53847

246.3

[M]+

698.56325

256.2

[M]-

698.56435

256.2

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

6-methoxy-3-methyl-2-octaprenylquinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe