CID 464172

Chembl18154

Structural Information

Molecular Formula
C31H55N9
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC(=NC3=CC=CC=C32)CN4CCCNCCNCCCNCC4
InChI
InChI=1S/C31H55N9/c1-2-8-31-30(7-1)28(26-39-21-5-13-34-17-15-32-9-3-11-36-19-23-39)25-29(38-31)27-40-22-6-14-35-18-16-33-10-4-12-37-20-24-40/h1-2,7-8,25,32-37H,3-6,9-24,26-27H2
InChIKey
PYNBEBNAZATNTP-UHFFFAOYSA-N
Compound name
2,4-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.45807 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.46535 221.7
[M+Na]+ 576.44729 213.8
[M-H]- 552.45079 206.4
[M+NH4]+ 571.49189 204.3
[M+K]+ 592.42123 204.2
[M+H-H2O]+ 536.45533 211.2
[M+HCOO]- 598.45627 206.0
[M+CH3COO]- 612.47192 213.6
[M+Na-2H]- 574.43274 214.5
[M]+ 553.45752 190.2
[M]- 553.45862 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.