PubChemLite - 20:3 cholesteryl ester (C47H78O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C47H78O2/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/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

InChIKey

MLPRJPSMAFZPLA-BBFGHUFCSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-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] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	675.60744	286.9
[M+Na]+	697.58938	280.0
[M-H]-	673.59288	284.7
[M+NH4]+	692.63398	294.1
[M+K]+	713.56332	269.2
[M+H-H2O]+	657.59742	277.1
[M+HCOO]-	719.59836	285.1
[M+CH3COO]-	733.61401	281.6
[M+Na-2H]-	695.57483	270.3
[M]+	674.59961	285.1
[M]-	674.60071	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.60744

286.9

[M+Na]+

697.58938

280.0

[M-H]-

673.59288

284.7

[M+NH4]+

692.63398

294.1

[M+K]+

713.56332

269.2

[M+H-H2O]+

657.59742

277.1

[M+HCOO]-

719.59836

285.1

[M+CH3COO]-

733.61401

281.6

[M+Na-2H]-

695.57483

270.3

[M]+

674.59961

285.1

[M]-

674.60071

285.1

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

20:3 cholesteryl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe