CID 464165

Chembl415994

Structural Information

Molecular Formula
C26H52N10
SMILES
C1CNCCNCCCN(CCNC1)CC2=CN=CC(=N2)CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C26H52N10/c1-5-27-11-13-29-9-3-17-35(19-15-31-7-1)23-25-21-33-22-26(34-25)24-36-18-4-10-30-14-12-28-6-2-8-32-16-20-36/h21-22,27-32H,1-20,23-24H2
InChIKey
HEFYTDSFSBFEIL-UHFFFAOYSA-N
Compound name
1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyrazin-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.43765 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.44493 212.9
[M+Na]+ 527.42687 205.5
[M-H]- 503.43037 196.4
[M+NH4]+ 522.47147 195.6
[M+K]+ 543.40081 196.9
[M+H-H2O]+ 487.43491 202.4
[M+HCOO]- 549.43585 198.1
[M+CH3COO]- 563.45150 205.4
[M+Na-2H]- 525.41232 206.0
[M]+ 504.43710 181.7
[M]- 504.43820 181.7
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.