CID 483567

Amd3517

Structural Information

Molecular Formula
C25H40N6
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNC3=CC=CC=C3CN
InChI
InChI=1S/C25H40N6/c26-19-24-5-1-2-6-25(24)30-20-22-7-9-23(10-8-22)21-31-17-4-13-28-15-14-27-11-3-12-29-16-18-31/h1-2,5-10,27-30H,3-4,11-21,26H2
InChIKey
FCGRCPMWOXHVIU-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.33145 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.33873 199.4
[M+Na]+ 447.32067 196.7
[M-H]- 423.32417 195.1
[M+NH4]+ 442.36527 196.8
[M+K]+ 463.29461 188.4
[M+H-H2O]+ 407.32871 189.8
[M+HCOO]- 469.32965 205.1
[M+CH3COO]- 483.34530 200.1
[M+Na-2H]- 445.30612 198.2
[M]+ 424.33090 180.1
[M]- 424.33200 180.1
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.