PubChemLite - Cholesteryl laurate (C39H68O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=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/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1

InChIKey

RMLFYKFCGMSLTB-ZBDFTZOCSA-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] dodecanoate

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]+	569.52918	258.4
[M+Na]+	591.51112	254.1
[M-H]-	567.51462	258.1
[M+NH4]+	586.55572	270.4
[M+K]+	607.48506	246.6
[M+H-H2O]+	551.51916	249.6
[M+HCOO]-	613.52010	258.9
[M+CH3COO]-	627.53575	263.2
[M+Na-2H]-	589.49657	245.6
[M]+	568.52135	256.5
[M]-	568.52245	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.52918

258.4

[M+Na]+

591.51112

254.1

[M-H]-

567.51462

258.1

[M+NH4]+

586.55572

270.4

[M+K]+

607.48506

246.6

[M+H-H2O]+

551.51916

249.6

[M+HCOO]-

613.52010

258.9

[M+CH3COO]-

627.53575

263.2

[M+Na-2H]-

589.49657

245.6

[M]+

568.52135

256.5

[M]-

568.52245

256.5

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

Cholesteryl laurate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe