PubChemLite - Undecaprenol (C55H90O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+

InChIKey

TXKJNHBRVLCYFX-RDQGWRCRSA-N

Compound name

(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol

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]+	767.70644	276.8
[M+Na]+	789.68838	289.8
[M-H]-	765.69188	272.8
[M+NH4]+	784.73298	291.3
[M+K]+	805.66232	299.6
[M+H-H2O]+	749.69642	279.8
[M+HCOO]-	811.69736	260.9
[M+CH3COO]-	825.71301	299.1
[M+Na-2H]-	787.67383	265.5
[M]+	766.69861	275.6
[M]-	766.69971	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.70644

276.8

[M+Na]+

789.68838

289.8

[M-H]-

765.69188

272.8

[M+NH4]+

784.73298

291.3

[M+K]+

805.66232

299.6

[M+H-H2O]+

749.69642

279.8

[M+HCOO]-

811.69736

260.9

[M+CH3COO]-

825.71301

299.1

[M+Na-2H]-

787.67383

265.5

[M]+

766.69861

275.6

[M]-

766.69971

275.6

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

Undecaprenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe