PubChemLite - Nsc658373 (C20H23N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1CCNC2=C3C=C(C=CC3=NC4=C(C=CC1=C24)[N+](=O)[O-])OC

InChI

InChI=1S/C20H23N5O3/c1-23(2)10-11-24-9-8-21-19-14-12-13(28-3)4-5-15(14)22-20-17(25(26)27)7-6-16(24)18(19)20/h4-7,12,21H,8-11H2,1-3H3

InChIKey

MEUZLCAZKOFOFF-UHFFFAOYSA-N

Compound name

2-(13-methoxy-2-nitro-6,9,17-triazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),10,12,14,16-heptaen-6-yl)-N,N-dimethylethanamine

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]+	382.18736	192.1
[M+Na]+	404.16930	198.2
[M-H]-	380.17280	195.6
[M+NH4]+	399.21390	201.8
[M+K]+	420.14324	194.3
[M+H-H2O]+	364.17734	186.1
[M+HCOO]-	426.17828	207.6
[M+CH3COO]-	440.19393	221.4
[M+Na-2H]-	402.15475	200.6
[M]+	381.17953	191.6
[M]-	381.18063	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.18736

192.1

[M+Na]+

404.16930

198.2

[M-H]-

380.17280

195.6

[M+NH4]+

399.21390

201.8

[M+K]+

420.14324

194.3

[M+H-H2O]+

364.17734

186.1

[M+HCOO]-

426.17828

207.6

[M+CH3COO]-

440.19393

221.4

[M+Na-2H]-

402.15475

200.6

[M]+

381.17953

191.6

[M]-

381.18063

191.6

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

Nsc658373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe