CID 165362824

Astaxanthin dimethylsuccinate

Structural Information

Molecular Formula
C50H64O10
SMILES
CC1=C(C(C[C@@H](C1=O)OC(=O)CCC(=O)OC)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)OC(=O)CCC(=O)OC)C)\C)\C)/C)/C
InChI
InChI=1S/C50H64O10/c1-33(19-15-21-35(3)23-25-39-37(5)47(55)41(31-49(39,7)8)59-45(53)29-27-43(51)57-11)17-13-14-18-34(2)20-16-22-36(4)24-26-40-38(6)48(56)42(32-50(40,9)10)60-46(54)30-28-44(52)58-12/h13-26,41-42H,27-32H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,33-17+,34-18+,35-21+,36-22+/t41-,42-/m0/s1
InChIKey
RIIRCPGONIAIKZ-DNZDLDDESA-N
Compound name
4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-methyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

824.44995 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.45723 296.8
[M+Na]+ 847.43917 297.1
[M+NH4]+ 842.48377 300.3
[M+K]+ 863.41311 297.9
[M-H]- 823.44267 298.0
[M+Na-2H]- 845.42462 297.3
[M]+ 824.44940 298.0
[M]- 824.45050 298.0
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

patents stripe