CID 478462

Chembl545063

Structural Information

Molecular Formula
C30H56N6
SMILES
C1CCNCCCN(CCCNCC1)CC2=CC=C(C=C2)CN3CCCNCCCCCNCCC3
InChI
InChI=1S/C30H56N6/c1-3-15-31-19-7-23-35(24-8-20-32-16-4-1)27-29-11-13-30(14-12-29)28-36-25-9-21-33-17-5-2-6-18-34-22-10-26-36/h11-14,31-34H,1-10,15-28H2
InChIKey
WFBRGJZVOPIYRZ-UHFFFAOYSA-N
Compound name
5-[[4-(1,5,9-triazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,5,9-triazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.45663 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.46391 214.0
[M+Na]+ 523.44585 204.7
[M-H]- 499.44935 202.3
[M+NH4]+ 518.49045 202.0
[M+K]+ 539.41979 197.8
[M+H-H2O]+ 483.45389 204.7
[M+HCOO]- 545.45483 204.8
[M+CH3COO]- 559.47048 208.3
[M+Na-2H]- 521.43130 205.2
[M]+ 500.45608 183.4
[M]- 500.45718 183.4
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.