PubChemLite - 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 (C25H34N2O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	427.25914	207.1
[M+Na]+	449.24108	210.5
[M-H]-	425.24458	207.4
[M+NH4]+	444.28568	219.8
[M+K]+	465.21502	205.5
[M+H-H2O]+	409.24912	198.0
[M+HCOO]-	471.25006	215.4
[M+CH3COO]-	485.26571	226.9
[M+Na-2H]-	447.22653	205.4
[M]+	426.25131	207.8
[M]-	426.25241	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.25914

207.1

[M+Na]+

449.24108

210.5

[M-H]-

425.24458

207.4

[M+NH4]+

444.28568

219.8

[M+K]+

465.21502

205.5

[M+H-H2O]+

409.24912

198.0

[M+HCOO]-

471.25006

215.4

[M+CH3COO]-

485.26571

226.9

[M+Na-2H]-

447.22653

205.4

[M]+

426.25131

207.8

[M]-

426.25241

207.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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