CID 3010305

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

Structural Information

Molecular Formula
C28H39N5
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C28H39N5/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/h1-3,6-13,29-32H,4-5,14-23H2
InChIKey
DYAZOFKLLXXGHB-UHFFFAOYSA-N
Compound name
N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]naphthalen-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.32056 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.32784 203.9
[M+Na]+ 468.30978 201.8
[M-H]- 444.31328 200.4
[M+NH4]+ 463.35438 201.5
[M+K]+ 484.28372 192.5
[M+H-H2O]+ 428.31782 193.6
[M+HCOO]- 490.31876 207.6
[M+CH3COO]- 504.33441 204.5
[M+Na-2H]- 466.29523 204.1
[M]+ 445.32001 185.5
[M]- 445.32111 185.5
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.