PubChemLite - 19'-hexanoyloxymytiloxanthin (C46H64O6)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)OC/C(=C/C=C\C(=C/C=C/C=C(\C)/C=C\C=C(/C)\C(=O)CC1(C(CC(=O)CC1(C)C)C)O)\C)/C#CC2=C(CC(CC2(C)C)O)C

InChI

InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35-22+,38-23+

InChIKey

LIBOJHYHDLWKKI-ZOKYUFNTSA-N

Compound name

[(2E,4Z,6Z,8E,10E,12Z,14E)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate

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]+	713.47758	271.4
[M+Na]+	735.45952	281.0
[M-H]-	711.46302	272.5
[M+NH4]+	730.50412	281.3
[M+K]+	751.43346	256.8
[M+H-H2O]+	695.46756	257.2
[M+HCOO]-	757.46850	278.1
[M+CH3COO]-	771.48415	278.0
[M+Na-2H]-	733.44497	250.2
[M]+	712.46975	268.9
[M]-	712.47085	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.47758

271.4

[M+Na]+

735.45952

281.0

[M-H]-

711.46302

272.5

[M+NH4]+

730.50412

281.3

[M+K]+

751.43346

256.8

[M+H-H2O]+

695.46756

257.2

[M+HCOO]-

757.46850

278.1

[M+CH3COO]-

771.48415

278.0

[M+Na-2H]-

733.44497

250.2

[M]+

712.46975

268.9

[M]-

712.47085

268.9

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

19'-hexanoyloxymytiloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe