CID 171119344

Astaxanthin-5,8-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)/C2C=C3C(CC(C(=O)C3(OO2)C)O)(C)C)/C)/C
InChI
InChI=1S/C40H52O6/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)46-45-34/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
YVHULOQDQKPUQB-FKJGWRFPSA-N
Compound name
7-hydroxy-3-[(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]-5,5,8a-trimethyl-6,7-dihydro-3H-1,2-benzodioxin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.3764 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.38368 246.2
[M+Na]+ 651.36562 248.3
[M-H]- 627.36912 248.9
[M+NH4]+ 646.41022 251.2
[M+K]+ 667.33956 242.7
[M+H-H2O]+ 611.37366 241.2
[M+HCOO]- 673.37460 246.8
[M+CH3COO]- 687.39025 268.4
[M+Na-2H]- 649.35107 236.3
[M]+ 628.37585 245.6
[M]- 628.37695 245.6
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.