PubChemLite - Echitovenidine (C26H32N2O4)

Structural Information

Molecular Formula

SMILES

CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C=C(C)C

InChI

InChI=1S/C26H32N2O4/c1-16(2)14-21(29)32-17(3)25-10-7-12-28-13-11-26(24(25)28)19-8-5-6-9-20(19)27-22(26)18(15-25)23(30)31-4/h5-6,8-9,14,17,24,27H,7,10-13,15H2,1-4H3/t17?,24-,25-,26-/m0/s1

InChIKey

JJCJKGZUGDPHMN-RURBMAKNSA-N

Compound name

methyl (1R,12R,19R)-12-[1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

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]+	437.24348	206.1
[M+Na]+	459.22542	212.5
[M+NH4]+	454.27002	214.8
[M+K]+	475.19936	207.5
[M-H]-	435.22892	205.0
[M+Na-2H]-	457.21087	205.4
[M]+	436.23565	206.5
[M]-	436.23675	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.24348

206.1

[M+Na]+

459.22542

212.5

[M+NH4]+

454.27002

214.8

[M+K]+

475.19936

207.5

[M-H]-

435.22892

205.0

[M+Na-2H]-

457.21087

205.4

[M]+

436.23565

206.5

[M]-

436.23675

206.5

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

Echitovenidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe