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]+ 397.212176 217.0
[M+Na]+ 419.194118 214.5
[M-H]- 395.197624 215.6
[M+NH4]+ 414.238723 215.6
[M+K]+ 435.168058 214.9
[M+H-H2O]+ 379.202160 211.7
[M+HCOO]- 441.203101 215.8
[M+CH3COO]- 455.218751 215.9
[M+Na-2H]- 417.179566 215.9
[M]+ 396.20435142 215.6
[M]- 396.20544858 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.