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

literature stripe

Patent stripe

patents stripe