CID 171119341

Astaxanthin 5,6-epoxide

Structural Information

Molecular Formula
C40H52O5
SMILES
CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CC(C(=O)C2(O3)C)O)(C)C)/C)/C
InChI
InChI=1S/C40H52O5/c1-27(17-13-19-29(3)21-22-32-31(5)35(43)33(41)25-37(32,6)7)15-11-12-16-28(2)18-14-20-30(4)23-24-40-38(8,9)26-34(42)36(44)39(40,10)45-40/h11-24,33-34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,27-15+,28-16+,29-19+,30-20+
InChIKey
CTBZECXRTVWJOV-YICHLYRRSA-N
Compound name
3-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-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-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3815 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.38878 232.5
[M+Na]+ 635.37072 236.9
[M-H]- 611.37422 235.5
[M+NH4]+ 630.41532 237.5
[M+K]+ 651.34466 230.7
[M+H-H2O]+ 595.37876 231.5
[M+HCOO]- 657.37970 234.7
[M+CH3COO]- 671.39535 262.9
[M+Na-2H]- 633.35617 224.8
[M]+ 612.38095 236.9
[M]- 612.38205 236.9
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.