CID 464171

Chembl18097

Structural Information

Molecular Formula
C29H54N8O2
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC(=CC(=C2)C(=O)O)CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C29H54N8O2/c38-29(39)28-22-26(24-36-17-3-9-32-13-11-30-5-1-7-34-15-19-36)21-27(23-28)25-37-18-4-10-33-14-12-31-6-2-8-35-16-20-37/h21-23,30-35H,1-20,24-25H2,(H,38,39)
InChIKey
ZYICSDPZGRXXEI-UHFFFAOYSA-N
Compound name
3,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.43695 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.44423 221.2
[M+Na]+ 569.42617 212.3
[M-H]- 545.42967 205.5
[M+NH4]+ 564.47077 203.7
[M+K]+ 585.40011 204.5
[M+H-H2O]+ 529.43421 212.8
[M+HCOO]- 591.43515 205.9
[M+CH3COO]- 605.45080 213.3
[M+Na-2H]- 567.41162 211.5
[M]+ 546.43640 189.5
[M]- 546.43750 189.5
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

No patent data available for this compound.