CID 131841441

Sarcinaxanthin diglucoside

Structural Information

Molecular Formula
C62H92O12
SMILES
C/C(=C\CC1C(C(C(=C)CC1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(C(CCC2=C)C/C=C(/CO[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)\C)(C)C)\C)\C)/C)/C)(C)C)/CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
InChI
InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-26,33-34,47-60,63-70H,7-8,27-32,35-38H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47?,48?,49?,50?,51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1
InChIKey
TXDSGKKRBUEIDQ-QAMRGFJISA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(E)-4-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1028.6589 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.666176 299.9
[M+Na]+ 1051.648118 301.2
[M-H]- 1027.651624 300.7
[M+NH4]+ 1046.692723 301.0
[M+K]+ 1067.622058 288.6
[M+H-H2O]+ 1011.656160 285.6
[M+HCOO]- 1073.657101 301.6
[M+CH3COO]- 1087.672751 338.9
[M+Na-2H]- 1049.633566 332.6
[M]+ 1028.65835142 314.0
[M]- 1028.65944858 314.0
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.