CID 16061294

Oscillol diglycoside/ oacillol bisglycoside/ (oscillaxanthin)

Structural Information

Molecular Formula
C52H76O14
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@H](OC1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](OC2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(O)(C)C)\C)\C
InChI
InChI=1S/C52H76O14/c1-33(19-13-21-35(3)23-15-25-37(5)27-29-41(51(7,8)61)65-49-47(59)45(57)43(55)39(31-53)63-49)17-11-12-18-34(2)20-14-22-36(4)24-16-26-38(6)28-30-42(52(9,10)62)66-50-48(60)46(58)44(56)40(32-54)64-50/h11-30,39-50,53-62H,31-32H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+/t39-,40-,41-,42+,43-,44-,45+,46+,47-,48-,49?,50?/m1/s1
InChIKey
JILJATPHTFGSNK-SYUHUCPBSA-N
Compound name
(3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

924.5235 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.53078 275.1
[M+Na]+ 947.51272 274.0
[M-H]- 923.51622 276.8
[M+NH4]+ 942.55732 275.9
[M+K]+ 963.48666 265.2
[M+H-H2O]+ 907.52076 260.0
[M+HCOO]- 969.52170 276.9
[M+CH3COO]- 983.53735 310.0
[M+Na-2H]- 945.49817 305.0
[M]+ 924.52295 288.0
[M]- 924.52405 288.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.