PubChemLite - Schembl6957508 (C22H20ClN5O)

Structural Information

Molecular Formula

SMILES

CN1C2=C(N=C(C=C2)Cl)N(C3=C(C1=O)C=C(C=N3)CCC4=CC=NC=C4)C5CC5

InChI

InChI=1S/C22H20ClN5O/c1-27-18-6-7-19(23)26-21(18)28(16-4-5-16)20-17(22(27)29)12-15(13-25-20)3-2-14-8-10-24-11-9-14/h6-13,16H,2-5H2,1H3

InChIKey

USKXVQVFRLPGNT-UHFFFAOYSA-N

Compound name

5-chloro-2-cyclopropyl-9-methyl-13-(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	406.14293	209.1
[M+Na]+	428.12487	221.2
[M-H]-	404.12837	214.2
[M+NH4]+	423.16947	211.5
[M+K]+	444.09881	215.3
[M+H-H2O]+	388.13291	195.3
[M+HCOO]-	450.13385	218.2
[M+CH3COO]-	464.14950	215.8
[M+Na-2H]-	426.11032	211.0
[M]+	405.13510	210.9
[M]-	405.13620	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.14293

209.1

[M+Na]+

428.12487

221.2

[M-H]-

404.12837

214.2

[M+NH4]+

423.16947

211.5

[M+K]+

444.09881

215.3

[M+H-H2O]+

388.13291

195.3

[M+HCOO]-

450.13385

218.2

[M+CH3COO]-

464.14950

215.8

[M+Na-2H]-

426.11032

211.0

[M]+

405.13510

210.9

[M]-

405.13620

210.9

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

Schembl6957508

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe