CID 461237

Chembl278054

Structural Information

Molecular Formula
C27H53N9
SMILES
C1CNCCNCCCN(CCNC1)CC2=NC(=CC=C2)CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C27H53N9/c1-6-26(24-35-20-4-12-30-16-14-28-8-2-10-32-18-22-35)34-27(7-1)25-36-21-5-13-31-17-15-29-9-3-11-33-19-23-36/h1,6-7,28-33H,2-5,8-25H2
InChIKey
BKJDPXSXCZMISN-UHFFFAOYSA-N
Compound name
1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridin-2-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

89
Patents

503.44238 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.44966 213.1
[M+Na]+ 526.43160 205.0
[M-H]- 502.43510 197.2
[M+NH4]+ 521.47620 196.7
[M+K]+ 542.40554 196.6
[M+H-H2O]+ 486.43964 203.0
[M+HCOO]- 548.44058 199.0
[M+CH3COO]- 562.45623 205.7
[M+Na-2H]- 524.41705 205.6
[M]+ 503.44183 181.2
[M]- 503.44293 181.2
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

patents stripe