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

literature stripe

Patent stripe

patents stripe