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
3
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]+ 867.61338 278.9
[M+Na]+ 889.59532 288.2
[M-H]- 865.59882 281.4
[M+NH4]+ 884.63992 285.6
[M+K]+ 905.56926 291.0
[M+H-H2O]+ 849.60336 280.1
[M+HCOO]- 911.60430 290.6
[M+CH3COO]- 925.61995 310.5
[M+Na-2H]- 887.58077 263.4
[M]+ 866.60555 273.2
[M]- 866.60665 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.