PubChemLite - 5,6-epoxy-5,6-dihydrolycopene (C40H56O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C\C=C\C(=C\C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(O1)(C)CCC=C(C)C)/C)\C)/C)C

InChI

InChI=1S/C40H56O/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39-40(10,41-39)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39H,13,17,22,31H2,1-10H3/b12-11+,23-14-,24-16+,27-15+,30-29+,34-20+,35-21+,36-25-,37-26+,38-28-

InChIKey

KAOPTJGOSUTKJR-CUEHAKLQSA-N

Compound name

3-[(1E,3Z,5E,7E,9E,11E,13Z,15E,17E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane

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]+	553.44038	229.2
[M+Na]+	575.42232	234.3
[M+NH4]+	570.46692	230.1
[M+K]+	591.39626	233.4
[M-H]-	551.42582	223.9
[M+Na-2H]-	573.40777	233.2
[M]+	552.43255	228.5
[M]-	552.43365	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

229.2

[M+Na]+

575.42232

234.3

[M+NH4]+

570.46692

230.1

[M+K]+

591.39626

233.4

[M-H]-

551.42582

223.9

[M+Na-2H]-

573.40777

233.2

[M]+

552.43255

228.5

[M]-

552.43365

228.5

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

5,6-epoxy-5,6-dihydrolycopene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe