PubChemLite - 3-(all-trans-decaprenyl)benzene-1,2-diol (C56H86O2)

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)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+

InChIKey

CAUJTFNFOAMXRT-XRBHBMLSSA-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]benzene-1,2-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]+	791.67008	295.7
[M+Na]+	813.65202	298.6
[M+NH4]+	808.69662	297.7
[M+K]+	829.62596	299.5
[M-H]-	789.65552	288.9
[M+Na-2H]-	811.63747	294.2
[M]+	790.66225	294.6
[M]-	790.66335	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.67008

295.7

[M+Na]+

813.65202

298.6

[M+NH4]+

808.69662

297.7

[M+K]+

829.62596

299.5

[M-H]-

789.65552

288.9

[M+Na-2H]-

811.63747

294.2

[M]+

790.66225

294.6

[M]-

790.66335

294.6

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

3-(all-trans-decaprenyl)benzene-1,2-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe