PubChemLite - Cholest-5-en-3b-yl eicosanoate (C47H84O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=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/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

InChIKey

SUOVMGLZSOAHJY-YEYBIBAWSA-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] icosanoate

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]+	681.65444	290.9
[M+Na]+	703.63638	282.8
[M-H]-	679.63988	288.4
[M+NH4]+	698.68098	297.8
[M+K]+	719.61032	273.8
[M+H-H2O]+	663.64442	280.7
[M+HCOO]-	725.64536	288.4
[M+CH3COO]-	739.66101	284.9
[M+Na-2H]-	701.62183	274.1
[M]+	680.64661	291.3
[M]-	680.64771	291.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.65444

290.9

[M+Na]+

703.63638

282.8

[M-H]-

679.63988

288.4

[M+NH4]+

698.68098

297.8

[M+K]+

719.61032

273.8

[M+H-H2O]+

663.64442

280.7

[M+HCOO]-

725.64536

288.4

[M+CH3COO]-

739.66101

284.9

[M+Na-2H]-

701.62183

274.1

[M]+

680.64661

291.3

[M]-

680.64771

291.3

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

Cholest-5-en-3b-yl eicosanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe