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

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]+	601.42513	236.5
[M+Na]+	623.40707	242.2
[M+NH4]+	618.45167	244.3
[M+K]+	639.38101	229.6
[M-H]-	599.41057	242.7
[M+Na-2H]-	621.39252	241.0
[M]+	600.41730	240.4
[M]-	600.41840	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

236.5

[M+Na]+

623.40707

242.2

[M+NH4]+

618.45167

244.3

[M+K]+

639.38101

229.6

[M-H]-

599.41057

242.7

[M+Na-2H]-

621.39252

241.0

[M]+

600.41730

240.4

[M]-

600.41840

240.4

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