CID 102050759

Sarcinaxanthin monoglucoside

Structural Information

Molecular Formula
C56H82O7
SMILES
C/C(=C\C[C@H]1CCC(=C)[C@H](C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(=C)CC[C@@H](C2(C)C)C/C=C(\C)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)/C)/CO
InChI
InChI=1S/C56H82O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-26,33-34,46-54,57-61H,7-8,27-32,35-37H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46-,47-,48+,49+,50+,51+,52-,53+,54+/m0/s1
InChIKey
BRWOXKPPNFPCOO-KMXUZMIRSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

866.6061 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.613376 278.9
[M+Na]+ 889.595318 288.2
[M-H]- 865.598824 281.4
[M+NH4]+ 884.639923 285.6
[M+K]+ 905.569258 291.0
[M+H-H2O]+ 849.603360 280.1
[M+HCOO]- 911.604301 290.6
[M+CH3COO]- 925.619951 310.5
[M+Na-2H]- 887.580766 263.4
[M]+ 866.60555142 273.2
[M]- 866.60664858 273.2
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.