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
3
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]+ 825.457226 285.6
[M+Na]+ 847.439168 299.0
[M-H]- 823.442674 295.3
[M+NH4]+ 842.483773 308.6
[M+K]+ 863.413108 300.0
[M+H-H2O]+ 807.447210 291.3
[M+HCOO]- 869.448151 293.8
[M+CH3COO]- 883.463801 303.9
[M+Na-2H]- 845.424616 274.6
[M]+ 824.44940142 287.5
[M]- 824.45049858 287.5
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