CID 13691106

Propanedioic acid, 2-[[(1s,12bs)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl]-, 1,3-diethyl ester

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CC[C@]1(CCCN2[C@@H]1C3=C(CC2)C4=CC=CC=C4N3)CC(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C25H34N2O4/c1-4-25(16-19(23(28)30-5-2)24(29)31-6-3)13-9-14-27-15-12-18-17-10-7-8-11-20(17)26-21(18)22(25)27/h7-8,10-11,19,22,26H,4-6,9,12-16H2,1-3H3/t22-,25+/m1/s1
InChIKey
SFKUSVLDCATJHU-RDGATRHJSA-N
Compound name
diethyl 2-[[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.25186 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.259136 207.1
[M+Na]+ 449.241078 210.5
[M-H]- 425.244584 207.4
[M+NH4]+ 444.285683 219.8
[M+K]+ 465.215018 205.5
[M+H-H2O]+ 409.249120 198.0
[M+HCOO]- 471.250061 215.4
[M+CH3COO]- 485.265711 226.9
[M+Na-2H]- 447.226526 205.4
[M]+ 426.25131142 207.8
[M]- 426.25240858 207.8
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.