Fucoxanthinol (C40H56O5)

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)O)(C)O

InChI

InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1

InChIKey

NZEPSBGUXWWWSI-FWFPOGQTSA-N

Compound name

(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

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]+	617.420076	233.6
[M+Na]+	639.402018	235.7
[M-H]-	615.405524	234.5
[M+NH4]+	634.446623	239.2
[M+K]+	655.375958	231.4
[M+H-H2O]+	599.410060	234.4
[M+HCOO]-	661.411001	231.8
[M+CH3COO]-	675.426651	259.6
[M+Na-2H]-	637.387466	226.3
[M]+	616.41225142	235.2
[M]-	616.41334858	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.420076

233.6

[M+Na]+

639.402018

235.7

[M-H]-

615.405524

234.5

[M+NH4]+

634.446623

239.2

[M+K]+

655.375958

231.4

[M+H-H2O]+

599.410060

234.4

[M+HCOO]-

661.411001

231.8

[M+CH3COO]-

675.426651

259.6

[M+Na-2H]-

637.387466

226.3

[M]+

616.41225142

235.2

[M]-

616.41334858

235.2

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

Fucoxanthinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe