CID 464167

Chembl417454

Structural Information

Molecular Formula
C28H55N9
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC(=C(C=C2)CN3CCCNCCNCCCNCC3)N
InChI
InChI=1S/C28H55N9/c29-28-23-26(24-36-19-3-11-32-15-13-30-7-1-9-34-17-21-36)5-6-27(28)25-37-20-4-12-33-16-14-31-8-2-10-35-18-22-37/h5-6,23,30-35H,1-4,7-22,24-25,29H2
InChIKey
ZUESNEQIVOJVPL-UHFFFAOYSA-N
Compound name
2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.45807 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.46535 215.5
[M+Na]+ 540.44729 207.2
[M-H]- 516.45079 200.7
[M+NH4]+ 535.49189 199.7
[M+K]+ 556.42123 198.7
[M+H-H2O]+ 500.45533 206.7
[M+HCOO]- 562.45627 202.9
[M+CH3COO]- 576.47192 208.3
[M+Na-2H]- 538.43274 207.4
[M]+ 517.45752 182.6
[M]- 517.45862 182.6
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.