CID 460359

Chembl434431

Structural Information

Molecular Formula
C28H53FN8
SMILES
C1CNCCNCCCN(CCNC1)CC2=C(C(=CC=C2)CN3CCCNCCNCCCNCC3)F
InChI
InChI=1S/C28H53FN8/c29-28-26(24-36-20-4-12-32-16-14-30-8-2-10-34-18-22-36)6-1-7-27(28)25-37-21-5-13-33-17-15-31-9-3-11-35-19-23-37/h1,6-7,30-35H,2-5,8-25H2
InChIKey
ILTNWZDXFRUNMO-UHFFFAOYSA-N
Compound name
1-[[2-fluoro-3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

520.43774 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.44502 217.9
[M+Na]+ 543.42696 210.1
[M-H]- 519.43046 201.7
[M+NH4]+ 538.47156 202.1
[M+K]+ 559.40090 201.2
[M+H-H2O]+ 503.43500 207.7
[M+HCOO]- 565.43594 203.5
[M+CH3COO]- 579.45159 210.4
[M+Na-2H]- 541.41241 208.5
[M]+ 520.43719 185.0
[M]- 520.43829 185.0
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.