CID 73425437

Astaxanthin diacetate

Structural Information

Molecular Formula
C44H56O6
SMILES
CC1=C(C(C[C@@H](C1=O)OC(=O)C)(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)C)C)\C)\C)/C)/C
InChI
InChI=1S/C44H56O6/c1-29(19-15-21-31(3)23-25-37-33(5)41(47)39(49-35(7)45)27-43(37,9)10)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(48)40(50-36(8)46)28-44(38,11)12/h13-26,39-40H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t39-,40-/m0/s1
InChIKey
HDLNSTQYXPTXMC-MJSVCVTMSA-N
Compound name
[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-acetyloxy-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

680.4077 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.41498 267.6
[M+Na]+ 703.39692 269.2
[M+NH4]+ 698.44152 267.8
[M+K]+ 719.37086 267.5
[M-H]- 679.40042 265.2
[M+Na-2H]- 701.38237 268.9
[M]+ 680.40715 267.2
[M]- 680.40825 267.2
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