CID 201243

Bishomoreserpine

Structural Information

Molecular Formula
C35H44N2O9
SMILES
CCOC1=CC(=CC(=C1OC)OCC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC
InChI
InChI=1S/C35H44N2O9/c1-7-44-27-13-19(14-28(45-8-2)32(27)41-4)34(38)46-29-15-20-18-37-12-11-23-22-10-9-21(40-3)16-25(22)36-31(23)26(37)17-24(20)30(33(29)42-5)35(39)43-6/h9-10,13-14,16,20,24,26,29-30,33,36H,7-8,11-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,30+,33+/m1/s1
InChIKey
OAHKGCZRPCQUJS-NRDBUMKBSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-17-(3,5-diethoxy-4-methoxybenzoyl)oxy-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

0
References

0
Patents

636.3047 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.31198 255.1
[M+Na]+ 659.29392 264.9
[M+NH4]+ 654.33852 258.5
[M+K]+ 675.26786 261.0
[M-H]- 635.29742 256.8
[M+Na-2H]- 657.27937 252.1
[M]+ 636.30415 256.6
[M]- 636.30525 256.6
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.