PubChemLite - Decaprenol (C50H82O)

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

InChI

InChI=1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-

InChIKey

RORDEOUGMCQERP-DJNGBRKISA-N

Compound name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-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]+	699.64388	266.0
[M+Na]+	721.62582	278.7
[M-H]-	697.62932	261.5
[M+NH4]+	716.67042	278.6
[M+K]+	737.59976	286.4
[M+H-H2O]+	681.63386	268.7
[M+HCOO]-	743.63480	253.2
[M+CH3COO]-	757.65045	286.8
[M+Na-2H]-	719.61127	255.2
[M]+	698.63605	264.5
[M]-	698.63715	264.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.64388

266.0

[M+Na]+

721.62582

278.7

[M-H]-

697.62932

261.5

[M+NH4]+

716.67042

278.6

[M+K]+

737.59976

286.4

[M+H-H2O]+

681.63386

268.7

[M+HCOO]-

743.63480

253.2

[M+CH3COO]-

757.65045

286.8

[M+Na-2H]-

719.61127

255.2

[M]+

698.63605

264.5

[M]-

698.63715

264.5

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

Decaprenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe