CID 135398110

Dihydroprecondylocarpine acetate (enamine form)

Structural Information

Molecular Formula
C23H28N2O4
SMILES
CCC1=CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC
InChI
InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,19,24H,4,9-12,14H2,1-3H3/t19-,23-/m0/s1
InChIKey
OTBAOEPNAGWHCY-CVDCTZTESA-N
Compound name
methyl (1S,2S)-2-(acetyloxymethyl)-16-ethyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9,15-pentaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.2049 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 217.0
[M+Na]+ 419.19412 214.5
[M-H]- 395.19762 215.6
[M+NH4]+ 414.23872 215.6
[M+K]+ 435.16806 214.9
[M+H-H2O]+ 379.20216 211.7
[M+HCOO]- 441.20310 215.8
[M+CH3COO]- 455.21875 215.9
[M+Na-2H]- 417.17957 215.9
[M]+ 396.20435 215.6
[M]- 396.20545 215.6
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.