PubChemLite - Cholesteryl acetate (C29H48O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

InChI

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

XUGISPSHIFXEHZ-VEVYEIKRSA-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] acetate

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]+	429.37270	213.9
[M+Na]+	451.35464	220.5
[M+NH4]+	446.39924	225.0
[M+K]+	467.32858	210.9
[M-H]-	427.35814	215.9
[M+Na-2H]-	449.34009	213.6
[M]+	428.36487	215.5
[M]-	428.36597	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

213.9

[M+Na]+

451.35464

220.5

[M+NH4]+

446.39924

225.0

[M+K]+

467.32858

210.9

[M-H]-

427.35814

215.9

[M+Na-2H]-

449.34009

213.6

[M]+

428.36487

215.5

[M]-

428.36597

215.5

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

Cholesteryl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe