PubChemLite - Campesteryl ferulate (C38H56O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11-

InChIKey

SWIWTAJTJOYCTB-BOPFTXTBSA-N

Compound name

[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-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]+	577.42513	250.2
[M+Na]+	599.40707	248.4
[M-H]-	575.41057	253.4
[M+NH4]+	594.45167	260.9
[M+K]+	615.38101	242.6
[M+H-H2O]+	559.41511	241.6
[M+HCOO]-	621.41605	250.4
[M+CH3COO]-	635.43170	260.7
[M+Na-2H]-	597.39252	238.5
[M]+	576.41730	246.3
[M]-	576.41840	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.42513

250.2

[M+Na]+

599.40707

248.4

[M-H]-

575.41057

253.4

[M+NH4]+

594.45167

260.9

[M+K]+

615.38101

242.6

[M+H-H2O]+

559.41511

241.6

[M+HCOO]-

621.41605

250.4

[M+CH3COO]-

635.43170

260.7

[M+Na-2H]-

597.39252

238.5

[M]+

576.41730

246.3

[M]-

576.41840

246.3

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

Campesteryl ferulate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe