CID 3010304

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

Structural Information

Molecular Formula
C27H38N6
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNC3=CC=CC4=C3N=CC=C4
InChI
InChI=1S/C27H38N6/c1-5-25-6-2-15-31-27(25)26(7-1)32-21-23-8-10-24(11-9-23)22-33-19-4-14-29-17-16-28-12-3-13-30-18-20-33/h1-2,5-11,15,28-30,32H,3-4,12-14,16-22H2
InChIKey
FTOCCXLYPCKYPN-UHFFFAOYSA-N
Compound name
N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3158 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.32308 203.8
[M+Na]+ 469.30502 202.1
[M-H]- 445.30852 199.2
[M+NH4]+ 464.34962 200.0
[M+K]+ 485.27896 192.7
[M+H-H2O]+ 429.31306 192.8
[M+HCOO]- 491.31400 206.4
[M+CH3COO]- 505.32965 204.0
[M+Na-2H]- 467.29047 204.6
[M]+ 446.31525 185.7
[M]- 446.31635 185.7
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.