CID 483560

Amd3538

Structural Information

Molecular Formula
C25H40N6
SMILES
CN(CC1=CC=C(C=C1)CN2CCCNCCNCCCNCC2)CC3=CC=CC=N3
InChI
InChI=1S/C25H40N6/c1-30(22-25-6-2-3-14-29-25)20-23-7-9-24(10-8-23)21-31-18-5-13-27-16-15-26-11-4-12-28-17-19-31/h2-3,6-10,14,26-28H,4-5,11-13,15-22H2,1H3
InChIKey
VCGVGGOBDDNYPS-UHFFFAOYSA-N
Compound name
N-methyl-N-(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

424.33145 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.33873 200.6
[M+Na]+ 447.32067 197.7
[M-H]- 423.32417 196.3
[M+NH4]+ 442.36527 197.4
[M+K]+ 463.29461 190.6
[M+H-H2O]+ 407.32871 189.7
[M+HCOO]- 469.32965 204.8
[M+CH3COO]- 483.34530 201.4
[M+Na-2H]- 445.30612 199.5
[M]+ 424.33090 183.9
[M]- 424.33200 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.