PubChemLite - Fucoxanthin (C42H58O6)

Structural Information

Molecular Formula

SMILES

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=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O

InChI

InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1

InChIKey

SJWWTRQNNRNTPU-ABBNZJFMSA-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]+	659.43062	243.8
[M+Na]+	681.41256	248.1
[M+NH4]+	676.45716	249.7
[M+K]+	697.38650	251.1
[M-H]-	657.41606	248.1
[M+Na-2H]-	679.39801	247.5
[M]+	658.42279	247.0
[M]-	658.42389	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.43062

243.8

[M+Na]+

681.41256

248.1

[M+NH4]+

676.45716

249.7

[M+K]+

697.38650

251.1

[M-H]-

657.41606

248.1

[M+Na-2H]-

679.39801

247.5

[M]+

658.42279

247.0

[M]-

658.42389

247.0

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

Fucoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe