PubChemLite - Nsc723394 (C22H22N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCNC1=CC(=O)C2=NC3=CC=CC=C3C4=C2C1=NC=C4

InChI

InChI=1S/C22H22N4O3/c1-22(2,3)29-21(28)25-11-10-23-16-12-17(27)20-18-14(8-9-24-19(16)18)13-6-4-5-7-15(13)26-20/h4-9,12,23H,10-11H2,1-3H3,(H,25,28)

InChIKey

DWDBKAGCMXLHIL-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]carbamate

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]+	391.17648	195.3
[M+Na]+	413.15842	202.8
[M-H]-	389.16192	198.2
[M+NH4]+	408.20302	206.7
[M+K]+	429.13236	197.8
[M+H-H2O]+	373.16646	185.2
[M+HCOO]-	435.16740	212.0
[M+CH3COO]-	449.18305	228.8
[M+Na-2H]-	411.14387	204.7
[M]+	390.16865	200.2
[M]-	390.16975	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17648

195.3

[M+Na]+

413.15842

202.8

[M-H]-

389.16192

198.2

[M+NH4]+

408.20302

206.7

[M+K]+

429.13236

197.8

[M+H-H2O]+

373.16646

185.2

[M+HCOO]-

435.16740

212.0

[M+CH3COO]-

449.18305

228.8

[M+Na-2H]-

411.14387

204.7

[M]+

390.16865

200.2

[M]-

390.16975

200.2

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

Nsc723394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe