PubChemLite - Schembl8706537 (C21H21N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CNC(=C4)C(=O)OCC)C

InChI

InChI=1S/C21H21N5O3/c1-4-26-18-14(7-6-10-22-18)20(27)25(3)17-9-8-15(24-19(17)26)13-11-16(23-12-13)21(28)29-5-2/h6-12,23H,4-5H2,1-3H3

InChIKey

PPZGTAHKGKOMQF-UHFFFAOYSA-N

Compound name

ethyl 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-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]+	392.17171	197.6
[M+Na]+	414.15365	207.2
[M-H]-	390.15715	200.9
[M+NH4]+	409.19825	205.4
[M+K]+	430.12759	204.4
[M+H-H2O]+	374.16169	185.9
[M+HCOO]-	436.16263	209.9
[M+CH3COO]-	450.17828	205.5
[M+Na-2H]-	412.13910	197.7
[M]+	391.16388	198.1
[M]-	391.16498	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.17171

197.6

[M+Na]+

414.15365

207.2

[M-H]-

390.15715

200.9

[M+NH4]+

409.19825

205.4

[M+K]+

430.12759

204.4

[M+H-H2O]+

374.16169

185.9

[M+HCOO]-

436.16263

209.9

[M+CH3COO]-

450.17828

205.5

[M+Na-2H]-

412.13910

197.7

[M]+

391.16388

198.1

[M]-

391.16498

198.1

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

Schembl8706537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe