PubChemLite - Neoxanthin (C40H56O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C

InChI

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1

InChIKey

PGYAYSRVSAJXTE-FTLOKQSXSA-N

Compound name

(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

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]+	601.42513	232.0
[M+Na]+	623.40707	234.6
[M-H]-	599.41057	233.1
[M+NH4]+	618.45167	238.5
[M+K]+	639.38101	229.0
[M+H-H2O]+	583.41511	232.1
[M+HCOO]-	645.41605	231.0
[M+CH3COO]-	659.43170	256.2
[M+Na-2H]-	621.39252	225.2
[M]+	600.41730	232.6
[M]-	600.41840	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

232.0

[M+Na]+

623.40707

234.6

[M-H]-

599.41057

233.1

[M+NH4]+

618.45167

238.5

[M+K]+

639.38101

229.0

[M+H-H2O]+

583.41511

232.1

[M+HCOO]-

645.41605

231.0

[M+CH3COO]-

659.43170

256.2

[M+Na-2H]-

621.39252

225.2

[M]+

600.41730

232.6

[M]-

600.41840

232.6

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

Neoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe