CID 483563

Amd3498

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=N1)CNCC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3

InChI

InChI=1S/C24H39N7/c1-21-16-30-24(19-29-21)18-28-17-22-4-6-23(7-5-22)20-31-14-3-10-26-12-11-25-8-2-9-27-13-15-31/h4-7,16,19,25-28H,2-3,8-15,17-18,20H2,1H3

InChIKey

NNODTJWTZJJMFX-UHFFFAOYSA-N

Compound name

N-[(5-methylpyrazin-2-yl)methyl]-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 425.3267 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

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]+	426.33398	202.4
[M+Na]+	448.31592	200.9
[M-H]-	424.31942	196.2
[M+NH4]+	443.36052	197.6
[M+K]+	464.28986	192.3
[M+H-H2O]+	408.32396	191.3
[M+HCOO]-	470.32490	205.1
[M+CH3COO]-	484.34055	202.6
[M+Na-2H]-	446.30137	201.7
[M]+	425.32615	185.2
[M]-	425.32725	185.2

Literature stripe

Patent stripe