PubChemLite - Sitosteryl palmitate (C45H80O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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)CC[C@@H](CC)C(C)C)C)C

InChI

InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

InChIKey

IWTJDVBNIUPPPB-FPNUYMRSSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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] hexadecanoate

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]+	653.62312	279.7
[M+Na]+	675.60506	282.3
[M+NH4]+	670.64966	287.6
[M+K]+	691.57900	270.1
[M-H]-	651.60856	280.5
[M+Na-2H]-	673.59051	275.1
[M]+	652.61529	280.3
[M]-	652.61639	280.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.62312

279.7

[M+Na]+

675.60506

282.3

[M+NH4]+

670.64966

287.6

[M+K]+

691.57900

270.1

[M-H]-

651.60856

280.5

[M+Na-2H]-

673.59051

275.1

[M]+

652.61529

280.3

[M]-

652.61639

280.3

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

Sitosteryl palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe