PubChemLite - Cholesterol trans-cinnamate (C36H52O2)

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

InChI

InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1

InChIKey

FESYLMLHRKCTFF-ZOJFKXTHSA-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] 3-phenylprop-2-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]+	517.40398	237.8
[M+Na]+	539.38592	245.8
[M+NH4]+	534.43052	248.5
[M+K]+	555.35986	234.1
[M-H]-	515.38942	242.1
[M+Na-2H]-	537.37137	239.4
[M]+	516.39615	240.3
[M]-	516.39725	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.40398

237.8

[M+Na]+

539.38592

245.8

[M+NH4]+

534.43052

248.5

[M+K]+

555.35986

234.1

[M-H]-

515.38942

242.1

[M+Na-2H]-

537.37137

239.4

[M]+

516.39615

240.3

[M]-

516.39725

240.3

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

Cholesterol trans-cinnamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe