PubChemLite - .beta.-sitosteryl oleate (C47H82O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CC[C@H](CC)C(C)C)C)C

InChI

InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h16-17,27,36-38,40-44H,8-15,18-26,28-35H2,1-7H3/b17-16+/t37-,38+,40?,41?,42?,43?,44?,46+,47-/m1/s1

InChIKey

YVDXIVLWTCSVDW-JROARGIFSA-N

Compound name

[(10R,13R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-octadec-9-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	289.4
[M+Na]+	701.62072	281.5
[M-H]-	677.62422	287.1
[M+NH4]+	696.66532	296.4
[M+K]+	717.59466	272.6
[M+H-H2O]+	661.62876	280.0
[M+HCOO]-	723.62970	286.2
[M+CH3COO]-	737.64535	284.6
[M+Na-2H]-	699.60617	271.7
[M]+	678.63095	288.5
[M]-	678.63205	288.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.63878

289.4

[M+Na]+

701.62072

281.5

[M-H]-

677.62422

287.1

[M+NH4]+

696.66532

296.4

[M+K]+

717.59466

272.6

[M+H-H2O]+

661.62876

280.0

[M+HCOO]-

723.62970

286.2

[M+CH3COO]-

737.64535

284.6

[M+Na-2H]-

699.60617

271.7

[M]+

678.63095

288.5

[M]-

678.63205

288.5

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

.beta.-sitosteryl oleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe