PubChemLite - Dtxsid401104405 (C22H29N3O3)

Structural Information

Molecular Formula

SMILES

CC[C@]1(CCCN2[C@@H]1C3=C(CC2)C4=CC=CC=C4N3)CC(=NO)C(=O)OCC

InChI

InChI=1S/C22H29N3O3/c1-3-22(14-18(24-27)21(26)28-4-2)11-7-12-25-13-10-16-15-8-5-6-9-17(15)23-19(16)20(22)25/h5-6,8-9,20,23,27H,3-4,7,10-14H2,1-2H3/t20-,22+/m1/s1

InChIKey

MFYCQYKHMWOTBY-IRLDBZIGSA-N

Compound name

ethyl 3-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-2-hydroxyiminopropanoate

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]+	384.22818	192.7
[M+Na]+	406.21012	197.2
[M-H]-	382.21362	193.5
[M+NH4]+	401.25472	207.1
[M+K]+	422.18406	191.7
[M+H-H2O]+	366.21816	183.8
[M+HCOO]-	428.21910	204.1
[M+CH3COO]-	442.23475	199.9
[M+Na-2H]-	404.19557	194.4
[M]+	383.22035	191.2
[M]-	383.22145	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.22818

192.7

[M+Na]+

406.21012

197.2

[M-H]-

382.21362

193.5

[M+NH4]+

401.25472

207.1

[M+K]+

422.18406

191.7

[M+H-H2O]+

366.21816

183.8

[M+HCOO]-

428.21910

204.1

[M+CH3COO]-

442.23475

199.9

[M+Na-2H]-

404.19557

194.4

[M]+

383.22035

191.2

[M]-

383.22145

191.2

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

Dtxsid401104405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe