CID 21117329

Methyl (tetrahydro-2-pyranyl)reserpate

Structural Information

Molecular Formula
C28H38N2O6
SMILES
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC6CCCCO6
InChI
InChI=1S/C28H38N2O6/c1-32-17-7-8-18-19-9-10-30-15-16-12-23(36-24-6-4-5-11-35-24)27(33-2)25(28(31)34-3)20(16)14-22(30)26(19)29-21(18)13-17/h7-8,13,16,20,22-25,27,29H,4-6,9-12,14-15H2,1-3H3/t16-,20+,22-,23-,24?,25+,27+/m1/s1
InChIKey
VTHDACIJKLUNPX-OVNKSTFYSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(oxan-2-yloxy)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.27298 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.28026 218.0
[M+Na]+ 521.26220 219.3
[M-H]- 497.26570 221.8
[M+NH4]+ 516.30680 224.6
[M+K]+ 537.23614 215.8
[M+H-H2O]+ 481.27024 206.8
[M+HCOO]- 543.27118 219.5
[M+CH3COO]- 557.28683 221.9
[M+Na-2H]- 519.24765 213.7
[M]+ 498.27243 215.0
[M]- 498.27353 215.0
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.