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
2
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 285.6
[M+Na]+ 847.43917 299.0
[M-H]- 823.44267 295.3
[M+NH4]+ 842.48377 308.6
[M+K]+ 863.41311 300.0
[M+H-H2O]+ 807.44721 291.3
[M+HCOO]- 869.44815 293.8
[M+CH3COO]- 883.46380 303.9
[M+Na-2H]- 845.42462 274.6
[M]+ 824.44940 287.5
[M]- 824.45050 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