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 232.0
[M+Na]+ 600.31432 235.8
[M-H]- 576.31782 230.4
[M+NH4]+ 595.35892 236.5
[M+K]+ 616.28826 233.0
[M+H-H2O]+ 560.32236 227.1
[M+HCOO]- 622.32330 237.0
[M+CH3COO]- 636.33895 249.9
[M+Na-2H]- 598.29977 227.0
[M]+ 577.32455 238.0
[M]- 577.32565 238.0
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.