PubChemLite - Octaprenol (C40H66O)

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/CO)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+

InChIKey

BZORESSIXXHLNB-DJMILUHSSA-N

Compound name

(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-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]+	563.51863	241.9
[M+Na]+	585.50057	254.0
[M-H]-	561.50407	236.4
[M+NH4]+	580.54517	250.9
[M+K]+	601.47451	257.6
[M+H-H2O]+	545.50861	244.3
[M+HCOO]-	607.50955	235.7
[M+CH3COO]-	621.52520	261.0
[M+Na-2H]-	583.48602	232.3
[M]+	562.51080	240.6
[M]-	562.51190	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.51863

241.9

[M+Na]+

585.50057

254.0

[M-H]-

561.50407

236.4

[M+NH4]+

580.54517

250.9

[M+K]+

601.47451

257.6

[M+H-H2O]+

545.50861

244.3

[M+HCOO]-

607.50955

235.7

[M+CH3COO]-

621.52520

261.0

[M+Na-2H]-

583.48602

232.3

[M]+

562.51080

240.6

[M]-

562.51190

240.6

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

Octaprenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe