Refchem:922139 (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1C(C=O)C(=O)OC)NC4=CC=CC=C34

InChI

InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17?,19-/m0/s1

InChIKey

AUOFTPXWUVYOOQ-VJBMQPMPSA-N

Compound name

methyl 2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-oxopropanoate

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]+	353.185956	185.4
[M+Na]+	375.167898	191.3
[M-H]-	351.171404	186.6
[M+NH4]+	370.212503	199.6
[M+K]+	391.141838	185.1
[M+H-H2O]+	335.175940	177.0
[M+HCOO]-	397.176881	196.3
[M+CH3COO]-	411.192531	193.5
[M+Na-2H]-	373.153346	184.8
[M]+	352.17813142	183.4
[M]-	352.17922858	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.185956

185.4

[M+Na]+

375.167898

191.3

[M-H]-

351.171404

186.6

[M+NH4]+

370.212503

199.6

[M+K]+

391.141838

185.1

[M+H-H2O]+

335.175940

177.0

[M+HCOO]-

397.176881

196.3

[M+CH3COO]-

411.192531

193.5

[M+Na-2H]-

373.153346

184.8

[M]+

352.17813142

183.4

[M]-

352.17922858

183.4

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

Refchem:922139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe