CID 53477762

Violaxanthin

Structural Information

Molecular Formula
C40H56O4
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@@]1(CC(CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(CC(CC4(C)C)O)C)\C
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33?,34?,37-,38-,39-,40+/m1/s1
InChIKey
SZCBXWMUOPQSOX-LOIAFDEVSA-N
Compound name
(1R,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,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-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

274
References

2798
Patents

600.41785 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 201.6
[M+Na]+ 623.40707 209.8
[M+NH4]+ 618.45167 211.7
[M+K]+ 639.38101 200.5
[M-H]- 599.41057 215.8
[M+Na-2H]- 621.39252 210.9
[M]+ 600.41730 209.4
[M]- 600.41840 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.