PubChemLite - Cholest-5-en-3beta-yl (13z,16z-docosadienoate (C49H84O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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/C49H84O2/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/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

InChIKey

YSGVSTJGBYXXIM-OVUVNFMNSA-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] (13Z,16Z)-docosa-13,16-dienoate

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]+	705.65444	296.1
[M+Na]+	727.63638	287.9
[M-H]-	703.63988	293.2
[M+NH4]+	722.68098	302.0
[M+K]+	743.61032	277.3
[M+H-H2O]+	687.64442	285.8
[M+HCOO]-	749.64536	293.3
[M+CH3COO]-	763.66101	288.1
[M+Na-2H]-	725.62183	278.5
[M]+	704.64661	295.6
[M]-	704.64771	295.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.65444

296.1

[M+Na]+

727.63638

287.9

[M-H]-

703.63988

293.2

[M+NH4]+

722.68098

302.0

[M+K]+

743.61032

277.3

[M+H-H2O]+

687.64442

285.8

[M+HCOO]-

749.64536

293.3

[M+CH3COO]-

763.66101

288.1

[M+Na-2H]-

725.62183

278.5

[M]+

704.64661

295.6

[M]-

704.64771

295.6

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

Cholest-5-en-3beta-yl (13z,16z-docosadienoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe