CID 483564

Amd397

Structural Information

Molecular Formula
C25H40N6
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNCCC3=CC=CC=N3
InChI
InChI=1S/C25H40N6/c1-2-14-30-25(5-1)10-15-29-21-23-6-8-24(9-7-23)22-31-19-4-13-27-17-16-26-11-3-12-28-18-20-31/h1-2,5-9,14,26-29H,3-4,10-13,15-22H2
InChIKey
AJQPBUFMZFUGJU-UHFFFAOYSA-N
Compound name
2-pyridin-2-yl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

424.33145 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.33873 200.0
[M+Na]+ 447.32067 197.0
[M-H]- 423.32417 194.3
[M+NH4]+ 442.36527 196.2
[M+K]+ 463.29461 188.6
[M+H-H2O]+ 407.32871 189.2
[M+HCOO]- 469.32965 203.7
[M+CH3COO]- 483.34530 200.3
[M+Na-2H]- 445.30612 199.6
[M]+ 424.33090 182.1
[M]- 424.33200 182.1
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.