CID 171119342

Astaxanthin 5,8-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)/C2C=C3C(CC(C(=O)C3(O2)C)O)(C)C)/C)/C
InChI
InChI=1S/C40H52O5/c1-26(17-13-18-28(3)21-22-31-30(5)36(43)32(41)24-38(31,6)7)15-11-12-16-27(2)19-14-20-29(4)34-23-35-39(8,9)25-33(42)37(44)40(35,10)45-34/h11-23,32-34,41-42H,24-25H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,26-15+,27-16+,28-18+,29-20+
InChIKey
XZMFRIYEAVHLIU-FKJGWRFPSA-N
Compound name
6-hydroxy-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-5,6-dihydro-2H-1-benzofuran-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3815 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.38878 243.0
[M+Na]+ 635.37072 245.9
[M-H]- 611.37422 245.6
[M+NH4]+ 630.41532 252.1
[M+K]+ 651.34466 237.6
[M+H-H2O]+ 595.37876 240.1
[M+HCOO]- 657.37970 246.6
[M+CH3COO]- 671.39535 264.3
[M+Na-2H]- 633.35617 231.0
[M]+ 612.38095 242.3
[M]- 612.38205 242.3
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.