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 252.2
[M+Na]+ 659.29392 253.4
[M-H]- 635.29742 256.1
[M+NH4]+ 654.33852 254.4
[M+K]+ 675.26786 251.5
[M+H-H2O]+ 619.30196 240.4
[M+HCOO]- 681.30290 255.3
[M+CH3COO]- 695.31855 270.3
[M+Na-2H]- 657.27937 245.6
[M]+ 636.30415 258.6
[M]- 636.30525 258.6
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.