Ns00117785 (C18H19N5O3)

Structural Information

Molecular Formula

SMILES

CNCCCN1C2=C3C(=C(C=C2)[N+](=O)[O-])NC4=C(C3=N1)C=C(C=C4)OC

InChI

InChI=1S/C18H19N5O3/c1-19-8-3-9-22-14-6-7-15(23(24)25)18-16(14)17(21-22)12-10-11(26-2)4-5-13(12)20-18/h4-7,10,19-20H,3,8-9H2,1-2H3

InChIKey

XCSGUYWITQFGEK-UHFFFAOYSA-N

Compound name

3-(4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N-methylpropan-1-amine

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]+	354.156076	179.2
[M+Na]+	376.138018	186.8
[M-H]-	352.141524	180.4
[M+NH4]+	371.182623	191.6
[M+K]+	392.111958	176.9
[M+H-H2O]+	336.146060	174.3
[M+HCOO]-	398.147001	197.2
[M+CH3COO]-	412.162651	212.4
[M+Na-2H]-	374.123466	188.7
[M]+	353.14825142	181.8
[M]-	353.14934858	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.156076

179.2

[M+Na]+

376.138018

186.8

[M-H]-

352.141524

180.4

[M+NH4]+

371.182623

191.6

[M+K]+

392.111958

176.9

[M+H-H2O]+

336.146060

174.3

[M+HCOO]-

398.147001

197.2

[M+CH3COO]-

412.162651

212.4

[M+Na-2H]-

374.123466

188.7

[M]+

353.14825142

181.8

[M]-

353.14934858

181.8

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

Ns00117785

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe