PubChemLite - Chebi:59553 (C60H116O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCC)C(=O)O)O

InChI

InChI=1S/C60H116O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59(61)58(60(62)63)56-54-52-10-8-6-4-2/h24-25,34-35,58-59,61H,3-23,26-33,36-57H2,1-2H3,(H,62,63)/b25-24-,35-34-/t58-,59-/m1/s1

InChIKey

ICBYOMZTPOFWIV-QJDRYTGRSA-N

Compound name

(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic 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]+	885.89974	322.6
[M+Na]+	907.88168	323.7
[M-H]-	883.88518	298.5
[M+NH4]+	902.92628	320.7
[M+K]+	923.85562	335.0
[M+H-H2O]+	867.88972	318.9
[M+HCOO]-	929.89066	314.7
[M+CH3COO]-	943.90631	318.1
[M+Na-2H]-	905.86713	297.5
[M]+	884.89191	320.9
[M]-	884.89301	320.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.89974

322.6

[M+Na]+

907.88168

323.7

[M-H]-

883.88518

298.5

[M+NH4]+

902.92628

320.7

[M+K]+

923.85562

335.0

[M+H-H2O]+

867.88972

318.9

[M+HCOO]-

929.89066

314.7

[M+CH3COO]-

943.90631

318.1

[M+Na-2H]-

905.86713

297.5

[M]+

884.89191

320.9

[M]-

884.89301

320.9

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

Chebi:59553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe