PubChemLite - Nsc658359 (C21H23N5O)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1CCN=C2C3=C(C=CC(=C3)OC)N4C=NC5=C4C2=C1C=C5

InChI

InChI=1S/C21H23N5O/c1-24(2)10-11-25-9-8-22-20-15-12-14(27-3)4-6-17(15)26-13-23-16-5-7-18(25)19(20)21(16)26/h4-7,12-13H,8-11H2,1-3H3

InChIKey

WXOLZCJGPDYUAH-UHFFFAOYSA-N

Compound name

2-(4-methoxy-8,10,15,18-tetrazapentacyclo[9.7.2.02,7.08,20.014,19]icosa-1(18),2(7),3,5,9,11(20),12,14(19)-octaen-15-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]+	362.19753	190.9
[M+Na]+	384.17947	201.8
[M-H]-	360.18297	195.6
[M+NH4]+	379.22407	204.9
[M+K]+	400.15341	198.8
[M+H-H2O]+	344.18751	180.5
[M+HCOO]-	406.18845	207.3
[M+CH3COO]-	420.20410	200.8
[M+Na-2H]-	382.16492	197.7
[M]+	361.18970	196.8
[M]-	361.19080	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.19753

190.9

[M+Na]+

384.17947

201.8

[M-H]-

360.18297

195.6

[M+NH4]+

379.22407

204.9

[M+K]+

400.15341

198.8

[M+H-H2O]+

344.18751

180.5

[M+HCOO]-

406.18845

207.3

[M+CH3COO]-

420.20410

200.8

[M+Na-2H]-

382.16492

197.7

[M]+

361.18970

196.8

[M]-

361.19080

196.8

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

Nsc658359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe