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
2
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]+ 889.509676 274.9
[M+Na]+ 911.491618 278.6
[M-H]- 887.495124 275.6
[M+NH4]+ 906.536223 276.8
[M+K]+ 927.465558 264.6
[M+H-H2O]+ 871.499660 263.0
[M+HCOO]- 933.500601 278.0
[M+CH3COO]- 947.516251 318.4
[M+Na-2H]- 909.477066 306.3
[M]+ 888.50185142 289.2
[M]- 888.50294858 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.