CID 3010303

2-(1-piperidyl)-n-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]aniline

Structural Information

Molecular Formula
C29H46N6
SMILES
C1CCN(CC1)C2=CC=CC=C2NCC3=CC=C(C=C3)CN4CCCNCCNCCCNCC4
InChI
InChI=1S/C29H46N6/c1-4-21-35(22-5-1)29-9-3-2-8-28(29)33-24-26-10-12-27(13-11-26)25-34-20-7-16-31-18-17-30-14-6-15-32-19-23-34/h2-3,8-13,30-33H,1,4-7,14-25H2
InChIKey
BYCYDOBXGZHNTA-UHFFFAOYSA-N
Compound name
2-piperidin-1-yl-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

478.3784 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.38568 212.1
[M+Na]+ 501.36762 206.5
[M-H]- 477.37112 208.3
[M+NH4]+ 496.41222 205.5
[M+K]+ 517.34156 197.5
[M+H-H2O]+ 461.37566 199.9
[M+HCOO]- 523.37660 211.4
[M+CH3COO]- 537.39225 210.3
[M+Na-2H]- 499.35307 208.4
[M]+ 478.37785 189.3
[M]- 478.37895 189.3
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.