PubChemLite - 20:1 cholesteryl ester (C47H82O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=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/C47H82O2/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/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

InChIKey

OWTYWMJVQZQWFH-UQPFUGTCSA-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] (Z)-icos-11-enoate

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]+	679.63878	289.6
[M+Na]+	701.62072	281.9
[M-H]-	677.62422	287.2
[M+NH4]+	696.66532	296.6
[M+K]+	717.59466	272.3
[M+H-H2O]+	661.62876	279.6
[M+HCOO]-	723.62970	287.3
[M+CH3COO]-	737.64535	283.8
[M+Na-2H]-	699.60617	272.9
[M]+	678.63095	289.2
[M]-	678.63205	289.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.63878

289.6

[M+Na]+

701.62072

281.9

[M-H]-

677.62422

287.2

[M+NH4]+

696.66532

296.6

[M+K]+

717.59466

272.3

[M+H-H2O]+

661.62876

279.6

[M+HCOO]-

723.62970

287.3

[M+CH3COO]-

737.64535

283.8

[M+Na-2H]-

699.60617

272.9

[M]+

678.63095

289.2

[M]-

678.63205

289.2

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

20:1 cholesteryl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe