PubChemLite - 3-decaprenyl-4,5-dihydroxybenzoic acid (C57H86O4)

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

InChI

InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+

InChIKey

HGWUGDIATLOPBN-BHZQGFRMSA-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]-4,5-dihydroxybenzoic 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]+	835.65988	273.7
[M+Na]+	857.64182	284.9
[M-H]-	833.64532	272.5
[M+NH4]+	852.68642	286.9
[M+K]+	873.61576	292.8
[M+H-H2O]+	817.64986	276.0
[M+HCOO]-	879.65080	259.7
[M+CH3COO]-	893.66645	306.6
[M+Na-2H]-	855.62727	261.2
[M]+	834.65205	271.5
[M]-	834.65315	271.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.65988

273.7

[M+Na]+

857.64182

284.9

[M-H]-

833.64532

272.5

[M+NH4]+

852.68642

286.9

[M+K]+

873.61576

292.8

[M+H-H2O]+

817.64986

276.0

[M+HCOO]-

879.65080

259.7

[M+CH3COO]-

893.66645

306.6

[M+Na-2H]-

855.62727

261.2

[M]+

834.65205

271.5

[M]-

834.65315

271.5

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

3-decaprenyl-4,5-dihydroxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe