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

literature stripe

Patent stripe

patents stripe