CID 73532

Methyl reserpate

Structural Information

Molecular Formula
C23H30N2O5
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)O
InChI
InChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3/t12-,16+,18-,19-,20+,22+/m1/s1
InChIKey
MDJQWFFIUHUJSB-UQVJXISSSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-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

9
References

89
Patents

414.21548 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22276 200.6
[M+Na]+ 437.20470 211.1
[M+NH4]+ 432.24930 207.4
[M+K]+ 453.17864 206.9
[M-H]- 413.20820 201.3
[M+Na-2H]- 435.19015 198.5
[M]+ 414.21493 202.0
[M]- 414.21603 202.0
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

patents stripe