PubChemLite - Cholesteryl ferulate (C37H54O4)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C

InChI

InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+

InChIKey

CPBQNAKTSMCPNH-GZTJUZNOSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-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]+	563.40948	245.3
[M+Na]+	585.39142	252.3
[M+NH4]+	580.43602	254.3
[M+K]+	601.36536	242.2
[M-H]-	561.39492	248.2
[M+Na-2H]-	583.37687	245.2
[M]+	562.40165	247.2
[M]-	562.40275	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.40948

245.3

[M+Na]+

585.39142

252.3

[M+NH4]+

580.43602

254.3

[M+K]+

601.36536

242.2

[M-H]-

561.39492

248.2

[M+Na-2H]-

583.37687

245.2

[M]+

562.40165

247.2

[M]-

562.40275

247.2

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

Cholesteryl ferulate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe