CID 3010306

N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]tetralin-5-amine

Structural Information

Molecular Formula
C28H43N5
SMILES
C1CCC2=C(C1)C=CC=C2NCC3=CC=C(C=C3)CN4CCCNCCNCCCNCC4
InChI
InChI=1S/C28H43N5/c1-2-8-27-26(6-1)7-3-9-28(27)32-22-24-10-12-25(13-11-24)23-33-20-5-16-30-18-17-29-14-4-15-31-19-21-33/h3,7,9-13,29-32H,1-2,4-6,8,14-23H2
InChIKey
OGTXBJAPGYNBSU-UHFFFAOYSA-N
Compound name
N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.35184 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.35912 206.2
[M+Na]+ 472.34106 202.0
[M-H]- 448.34456 201.8
[M+NH4]+ 467.38566 203.5
[M+K]+ 488.31500 193.3
[M+H-H2O]+ 432.34910 195.7
[M+HCOO]- 494.35004 207.1
[M+CH3COO]- 508.36569 205.7
[M+Na-2H]- 470.32651 204.2
[M]+ 449.35129 185.1
[M]- 449.35239 185.1
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.