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]+ 1029.6662 310.3
[M+Na]+ 1051.6481 309.6
[M+NH4]+ 1046.6927 310.7
[M+K]+ 1067.6221 310.8
[M-H]- 1027.6516 304.8
[M+Na-2H]- 1049.6336 332.2
[M]+ 1028.6584 309.6
[M]- 1028.6594 309.6
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.