CID 3045407

Mefeserpine

Structural Information

Molecular Formula
C32H38N2O8
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)OC(=O)COC6=CC=C(C=C6)OC
InChI
InChI=1S/C32H38N2O8/c1-37-19-5-7-20(8-6-19)41-17-28(35)42-27-13-18-16-34-12-11-23-22-10-9-21(38-2)14-25(22)33-30(23)26(34)15-24(18)29(31(27)39-3)32(36)40-4/h5-10,14,18,24,26-27,29,31,33H,11-13,15-17H2,1-4H3/t18-,24+,26-,27-,29+,31+/m1/s1
InChIKey
KFDDPVMIQMFHBI-JLIPXIIDSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[2-(4-methoxyphenoxy)acetyl]oxy-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

39
Patents

578.2628 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.27008 235.9
[M+Na]+ 601.25202 237.5
[M-H]- 577.25552 239.9
[M+NH4]+ 596.29662 240.3
[M+K]+ 617.22596 234.6
[M+H-H2O]+ 561.26006 224.2
[M+HCOO]- 623.26100 240.3
[M+CH3COO]- 637.27665 257.2
[M+Na-2H]- 599.23747 231.6
[M]+ 578.26225 239.3
[M]- 578.26335 239.3
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.