CID 91820580

Astaxanthin dirhamnoside

Structural Information

Molecular Formula
C52H72O12
SMILES
C[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]2C(=O)C(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C(=O)[C@H](CC3(C)C)O[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)C)\C)\C)/C)/C)C
InChI
InChI=1S/C52H72O12/c1-29(19-15-21-31(3)23-25-37-33(5)41(53)39(27-51(37,9)10)63-49-47(59)45(57)43(55)35(7)61-49)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(54)40(28-52(38,11)12)64-50-48(60)46(58)44(56)36(8)62-50/h13-26,35-36,39-40,43-50,55-60H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t35-,36-,39-,40-,43-,44-,45+,46+,47+,48+,49+,50+/m0/s1
InChIKey
BTGYPRJWGLDQRP-DQLMOFESSA-N
Compound name
(6S)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

888.5024 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.50968 274.9
[M+Na]+ 911.49162 278.6
[M-H]- 887.49512 275.6
[M+NH4]+ 906.53622 276.8
[M+K]+ 927.46556 264.6
[M+H-H2O]+ 871.49966 263.0
[M+HCOO]- 933.50060 278.0
[M+CH3COO]- 947.51625 318.4
[M+Na-2H]- 909.47707 306.3
[M]+ 888.50185 289.2
[M]- 888.50295 289.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.