PubChemLite - 3-decaprenyl-4-hydroxybenzoate (C57H86O3)

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/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+

InChIKey

CMPNJZREBHCPHN-LTNIBBDRSA-N

Compound name

3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4-hydroxybenzoic acid

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]+	819.66498	272.3
[M+Na]+	841.64692	285.2
[M-H]-	817.65042	270.5
[M+NH4]+	836.69152	286.8
[M+K]+	857.62086	292.6
[M+H-H2O]+	801.65496	275.8
[M+HCOO]-	863.65590	259.9
[M+CH3COO]-	877.67155	305.5
[M+Na-2H]-	839.63237	260.9
[M]+	818.65715	270.9
[M]-	818.65825	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.66498

272.3

[M+Na]+

841.64692

285.2

[M-H]-

817.65042

270.5

[M+NH4]+

836.69152

286.8

[M+K]+

857.62086

292.6

[M+H-H2O]+

801.65496

275.8

[M+HCOO]-

863.65590

259.9

[M+CH3COO]-

877.67155

305.5

[M+Na-2H]-

839.63237

260.9

[M]+

818.65715

270.9

[M]-

818.65825

270.9

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

3-decaprenyl-4-hydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe