PubChemLite - 4-hydroxy-3-all-trans-nonaprenylbenzoate (C52H78O3)

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

InChI

InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+

InChIKey

YKKKMRBEPIZPBH-XWEAJCOCSA-N

Compound name

4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzoic 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]+	751.60238	261.2
[M+Na]+	773.58432	273.8
[M-H]-	749.58782	259.0
[M+NH4]+	768.62892	273.9
[M+K]+	789.55826	279.1
[M+H-H2O]+	733.59236	264.5
[M+HCOO]-	795.59330	252.1
[M+CH3COO]-	809.60895	293.2
[M+Na-2H]-	771.56977	250.3
[M]+	750.59455	259.3
[M]-	750.59565	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.60238

261.2

[M+Na]+

773.58432

273.8

[M-H]-

749.58782

259.0

[M+NH4]+

768.62892

273.9

[M+K]+

789.55826

279.1

[M+H-H2O]+

733.59236

264.5

[M+HCOO]-

795.59330

252.1

[M+CH3COO]-

809.60895

293.2

[M+Na-2H]-

771.56977

250.3

[M]+

750.59455

259.3

[M]-

750.59565

259.3

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

4-hydroxy-3-all-trans-nonaprenylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe