PubChemLite - Cholesterol 1-(7z,10z,13z,16z,19z-docosapentaenoic acid) (C49H78O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

InChIKey

XOLZNHXNFMEUGA-MCPSVCLNSA-N

Compound name

[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	699.60744	291.8
[M+Na]+	721.58938	284.8
[M-H]-	697.59288	289.3
[M+NH4]+	716.63398	298.0
[M+K]+	737.56332	272.5
[M+H-H2O]+	681.59742	282.0
[M+HCOO]-	743.59836	289.8
[M+CH3COO]-	757.61401	284.8
[M+Na-2H]-	719.57483	274.5
[M]+	698.59961	289.1
[M]-	698.60071	289.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.60744

291.8

[M+Na]+

721.58938

284.8

[M-H]-

697.59288

289.3

[M+NH4]+

716.63398

298.0

[M+K]+

737.56332

272.5

[M+H-H2O]+

681.59742

282.0

[M+HCOO]-

743.59836

289.8

[M+CH3COO]-

757.61401

284.8

[M+Na-2H]-

719.57483

274.5

[M]+

698.59961

289.1

[M]-

698.60071

289.1

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

Cholesterol 1-(7z,10z,13z,16z,19z-docosapentaenoic acid)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe