CID 460326

Chembl543895

Structural Information

Molecular Formula
C28H54N8
SMILES
C1CNCCNCCNCCCN(C1)CC2=CC=C(C=C2)CN3CCCNCCNCCNCCC3
InChI
InChI=1S/C28H54N8/c1-9-29-13-17-33-18-14-30-10-2-22-35(21-1)25-27-5-7-28(8-6-27)26-36-23-3-11-31-15-19-34-20-16-32-12-4-24-36/h5-8,29-34H,1-4,9-26H2
InChIKey
IAGWLDWQRRSAIK-UHFFFAOYSA-N
Compound name
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

109
Patents

502.44714 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.45442 213.3
[M+Na]+ 525.43636 204.6
[M-H]- 501.43986 198.0
[M+NH4]+ 520.48096 198.0
[M+K]+ 541.41030 196.3
[M+H-H2O]+ 485.44440 203.7
[M+HCOO]- 547.44534 199.9
[M+CH3COO]- 561.46099 206.2
[M+Na-2H]- 523.42181 205.3
[M]+ 502.44659 180.9
[M]- 502.44769 180.9
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