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
3
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]+ 1029.6662 299.9
[M+Na]+ 1051.6481 301.2
[M-H]- 1027.6516 300.7
[M+NH4]+ 1046.6927 301.0
[M+K]+ 1067.6221 288.6
[M+H-H2O]+ 1011.6562 285.6
[M+HCOO]- 1073.6571 301.6
[M+CH3COO]- 1087.6728 338.9
[M+Na-2H]- 1049.6336 332.6
[M]+ 1028.6584 314.0
[M]- 1028.6594 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.