PubChemLite - 19'-butanoyloxyfucoxanthin (C46H64O8)

Structural Information

Molecular Formula

SMILES

CCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O

InChI

InChI=1S/C46H64O8/c1-12-17-41(50)52-31-36(24-25-40-42(6,7)28-38(53-35(5)47)29-44(40,10)51)23-16-21-33(3)19-14-13-18-32(2)20-15-22-34(4)39(49)30-46-43(8,9)26-37(48)27-45(46,11)54-46/h13-16,18-24,37-38,48,51H,12,17,26-31H2,1-11H3/b14-13+,20-15+,21-16+,32-18+,33-19+,34-22+,36-23-/t25?,37-,38-,44+,45+,46-/m0/s1

InChIKey

NEKQVGDUHFTLGS-MFFPCINUSA-N

Compound name

None

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]+	745.46742	263.8
[M+Na]+	767.44936	276.9
[M-H]-	743.45286	269.1
[M+NH4]+	762.49396	278.9
[M+K]+	783.42330	276.7
[M+H-H2O]+	727.45740	258.4
[M+HCOO]-	789.45834	273.8
[M+CH3COO]-	803.47399	281.8
[M+Na-2H]-	765.43481	247.5
[M]+	744.45959	268.9
[M]-	744.46069	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.46742

263.8

[M+Na]+

767.44936

276.9

[M-H]-

743.45286

269.1

[M+NH4]+

762.49396

278.9

[M+K]+

783.42330

276.7

[M+H-H2O]+

727.45740

258.4

[M+HCOO]-

789.45834

273.8

[M+CH3COO]-

803.47399

281.8

[M+Na-2H]-

765.43481

247.5

[M]+

744.45959

268.9

[M]-

744.46069

268.9

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

19'-butanoyloxyfucoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe