PubChemLite - Cholesterol phenylacetate (C35H52O2)

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)CC5=CC=CC=C5)C)C

InChI

InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31+,32+,34+,35-/m1/s1

InChIKey

JHFRODPXYCPTCM-WASXNZKASA-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] 2-phenylacetate

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]+	505.40401	235.9
[M+Na]+	527.38595	234.6
[M-H]-	503.38945	240.4
[M+NH4]+	522.43055	250.0
[M+K]+	543.35989	227.7
[M+H-H2O]+	487.39399	225.7
[M+HCOO]-	549.39493	239.3
[M+CH3COO]-	563.41058	248.0
[M+Na-2H]-	525.37140	226.7
[M]+	504.39618	230.1
[M]-	504.39728	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.40401

235.9

[M+Na]+

527.38595

234.6

[M-H]-

503.38945

240.4

[M+NH4]+

522.43055

250.0

[M+K]+

543.35989

227.7

[M+H-H2O]+

487.39399

225.7

[M+HCOO]-

549.39493

239.3

[M+CH3COO]-

563.41058

248.0

[M+Na-2H]-

525.37140

226.7

[M]+

504.39618

230.1

[M]-

504.39728

230.1

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

Cholesterol phenylacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe