CID 171119343

Astaxanthin-5,6-peroxide

Structural Information

Molecular Formula
C40H52O6
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(OO3)C)O)(C)C)/C)/C
InChI
InChI=1S/C40H52O6/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)45-46-40/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
DOZDVQNNRILKMC-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-7,8-dioxabicyclo[4.2.0]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.3764 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.38368 253.4
[M+Na]+ 651.36562 253.8
[M-H]- 627.36912 255.7
[M+NH4]+ 646.41022 254.0
[M+K]+ 667.33956 251.0
[M+H-H2O]+ 611.37366 245.9
[M+HCOO]- 673.37460 253.7
[M+CH3COO]- 687.39025 266.9
[M+Na-2H]- 649.35107 243.7
[M]+ 628.37585 262.4
[M]- 628.37695 262.4
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.