CID 457189

(2-pyridylmethyl)(2-{4n-[(1,4,12-triazacyclotetradecyl)methyl]phenyl}ethyl)amine

Structural Information

Molecular Formula
C26H41N5
SMILES
C1CCCNCCN(CCNCCC1)CC2=CC=C(C=C2)CCNCC3=CC=CC=N3
InChI
InChI=1S/C26H41N5/c1-2-5-14-27-18-20-31(21-19-28-15-6-3-1)23-25-11-9-24(10-12-25)13-17-29-22-26-8-4-7-16-30-26/h4,7-12,16,27-29H,1-3,5-6,13-15,17-23H2
InChIKey
SGTNJQDKVYLLRW-UHFFFAOYSA-N
Compound name
N-(pyridin-2-ylmethyl)-2-[4-(1,4,7-triazacyclotetradec-4-ylmethyl)phenyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.33618 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.34346 200.7
[M+Na]+ 446.32540 197.6
[M-H]- 422.32890 197.3
[M+NH4]+ 441.37000 198.9
[M+K]+ 462.29934 190.1
[M+H-H2O]+ 406.33344 190.1
[M+HCOO]- 468.33438 206.8
[M+CH3COO]- 482.35003 201.9
[M+Na-2H]- 444.31085 199.9
[M]+ 423.33563 184.2
[M]- 423.33673 184.2
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.