PubChemLite - Campesteryl p-coumarate (C37H54O3)

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)C)C

InChI

InChI=1S/C37H54O3/c1-24(2)25(3)7-8-26(4)32-16-17-33-31-15-12-28-23-30(19-21-36(28,5)34(31)20-22-37(32,33)6)40-35(39)18-11-27-9-13-29(38)14-10-27/h9-14,18,24-26,30-34,38H,7-8,15-17,19-23H2,1-6H3/b18-11-

InChIKey

OOLXGDSPUCDFAL-WQRHYEAKSA-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-hydroxyphenyl)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]+	547.41458	242.4
[M+Na]+	569.39652	249.1
[M+NH4]+	564.44112	251.9
[M+K]+	585.37046	239.1
[M-H]-	545.40002	245.5
[M+Na-2H]-	567.38197	242.5
[M]+	546.40675	244.3
[M]-	546.40785	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.41458

242.4

[M+Na]+

569.39652

249.1

[M+NH4]+

564.44112

251.9

[M+K]+

585.37046

239.1

[M-H]-

545.40002

245.5

[M+Na-2H]-

567.38197

242.5

[M]+

546.40675

244.3

[M]-

546.40785

244.3

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

Campesteryl p-coumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe