PubChemLite - Brn 4569515 (C23H29N5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCNC1=NC=CC2=C(C3=C(C(=C21)C)C4=C(N3)C=CN=C4)C

InChI

InChI=1S/C23H29N5/c1-5-28(6-2)13-7-10-25-23-21-16(4)20-18-14-24-11-9-19(18)27-22(20)15(3)17(21)8-12-26-23/h8-9,11-12,14,27H,5-7,10,13H2,1-4H3,(H,25,26)

InChIKey

LKRRNQQFDSLVKT-UHFFFAOYSA-N

Compound name

N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine

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]+	376.24958	195.3
[M+Na]+	398.23152	204.8
[M-H]-	374.23502	198.3
[M+NH4]+	393.27612	208.3
[M+K]+	414.20546	197.1
[M+H-H2O]+	358.23956	185.0
[M+HCOO]-	420.24050	214.8
[M+CH3COO]-	434.25615	204.6
[M+Na-2H]-	396.21697	200.5
[M]+	375.24175	201.3
[M]-	375.24285	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.24958

195.3

[M+Na]+

398.23152

204.8

[M-H]-

374.23502

198.3

[M+NH4]+

393.27612

208.3

[M+K]+

414.20546

197.1

[M+H-H2O]+

358.23956

185.0

[M+HCOO]-

420.24050

214.8

[M+CH3COO]-

434.25615

204.6

[M+Na-2H]-

396.21697

200.5

[M]+

375.24175

201.3

[M]-

375.24285

201.3

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

Brn 4569515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe