CID 460339

Chembl124896

Structural Information

Molecular Formula
C28H54N8
SMILES
C1CNCCNCC(CNCCNC1)CC2=CC=C(C=C2)CC3CNCCNCCCNCCNC3
InChI
InChI=1S/C28H54N8/c1-7-29-11-15-33-21-27(22-34-16-12-30-8-1)19-25-3-5-26(6-4-25)20-28-23-35-17-13-31-9-2-10-32-14-18-36-24-28/h3-6,27-36H,1-2,7-24H2
InChIKey
RXPOKEWIXNQLTK-UHFFFAOYSA-N
Compound name
6-[[4-(1,4,8,11-tetrazacyclotetradec-6-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

502.44714 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.45442 213.2
[M+Na]+ 525.43636 203.9
[M-H]- 501.43986 195.9
[M+NH4]+ 520.48096 197.0
[M+K]+ 541.41030 194.5
[M+H-H2O]+ 485.44440 204.6
[M+HCOO]- 547.44534 197.4
[M+CH3COO]- 561.46099 205.1
[M+Na-2H]- 523.42181 204.8
[M]+ 502.44659 178.1
[M]- 502.44769 178.1
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