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 172.7
[M+Na]+ 419.19412 172.7
[M+NH4]+ 414.23872 172.7
[M+K]+ 435.16806 172.5
[M-H]- 395.19762 172.7
[M+Na-2H]- 417.17957 172.5
[M]+ 396.20435 172.7
[M]- 396.20545 172.7
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.