CID 461238

Jm3109

Structural Information

Molecular Formula
C27H53N9
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC(=CN=C2)CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C27H53N9/c1-5-28-11-13-30-9-3-17-35(19-15-32-7-1)24-26-21-27(23-34-22-26)25-36-18-4-10-31-14-12-29-6-2-8-33-16-20-36/h21-23,28-33H,1-20,24-25H2
InChIKey
PKTIKIGPTFPMNI-UHFFFAOYSA-N
Compound name
1-[[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridin-3-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

503.44238 Da
Monoisotopic Mass

-1.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.