CID 6440812

2-[(2e,5e,7e)-10-[(2r,3r,4s,5s,6r)-2-[(e)-but-2-en-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxy-3-methyldeca-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1h-pyridin-4-one

Structural Information

Molecular Formula
C31H47NO9
SMILES
C/C=C(\C)/[C@@]1([C@]([C@H]([C@]([C@H](O1)CO)(C)O)O)(C)O)OCC/C=C/C=C/C/C(=C/CC2=C(C(=O)C(=C(N2)OC)OC)C)/C
InChI
InChI=1S/C31H47NO9/c1-9-21(3)31(30(6,37)28(35)29(5,36)24(19-33)41-31)40-18-14-12-10-11-13-15-20(2)16-17-23-22(4)25(34)26(38-7)27(32-23)39-8/h9-13,16,24,28,33,35-37H,14-15,17-19H2,1-8H3,(H,32,34)/b12-10+,13-11+,20-16+,21-9+/t24-,28+,29-,30-,31-/m1/s1
InChIKey
MCBNRDVDSRLJAF-ZFQBWYSASA-N
Compound name
2-[(2E,5E,7E)-10-[(2R,3R,4S,5S,6R)-2-[(E)-but-2-en-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxy-3-methyldeca-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3251 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.33238 234.5
[M+Na]+ 600.31432 239.7
[M+NH4]+ 595.35892 236.6
[M+K]+ 616.28826 232.2
[M-H]- 576.31782 231.4
[M+Na-2H]- 598.29977 234.3
[M]+ 577.32455 234.0
[M]- 577.32565 234.0
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.