CID 460324

Chembl124622

Structural Information

Molecular Formula
C26H50N8
SMILES
C1CNCCNCCN(CCNC1)CC2=CC=C(C=C2)CN3CCNCCCNCCNCC3
InChI
InChI=1S/C26H50N8/c1-7-27-11-13-31-17-21-33(19-15-29-9-1)23-25-3-5-26(6-4-25)24-34-20-16-30-10-2-8-28-12-14-32-18-22-34/h3-6,27-32H,1-2,7-24H2
InChIKey
WCBHWWCRMPMBTH-UHFFFAOYSA-N
Compound name
4-[[4-(1,4,7,10-tetrazacyclotridec-4-ylmethyl)phenyl]methyl]-1,4,7,10-tetrazacyclotridecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

474.41583 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.42311 209.1
[M+Na]+ 497.40505 201.7
[M-H]- 473.40855 193.6
[M+NH4]+ 492.44965 195.2
[M+K]+ 513.37899 193.4
[M+H-H2O]+ 457.41309 199.8
[M+HCOO]- 519.41403 197.1
[M+CH3COO]- 533.42968 202.9
[M+Na-2H]- 495.39050 202.1
[M]+ 474.41528 178.1
[M]- 474.41638 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