CID 478460

Chembl545532

Structural Information

Molecular Formula
C28H50N4O4
SMILES
C1CNCCN(CCCOCCOC1)CC2=CC=C(C=C2)CN3CCCOCCOCCCNCC3
InChI
InChI=1S/C28H50N4O4/c1-9-29-11-15-31(13-3-19-35-23-21-33-17-1)25-27-5-7-28(8-6-27)26-32-14-4-20-36-24-22-34-18-2-10-30-12-16-32/h5-8,29-30H,1-4,9-26H2
InChIKey
ITAZXRCDWWQTOH-UHFFFAOYSA-N
Compound name
8-[[4-(1,4-dioxa-8,11-diazacyclotetradec-8-ylmethyl)phenyl]methyl]-1,4-dioxa-8,11-diazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

506.3832 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.39048 212.1
[M+Na]+ 529.37242 205.1
[M-H]- 505.37592 208.0
[M+NH4]+ 524.41702 198.5
[M+K]+ 545.34636 206.0
[M+H-H2O]+ 489.38046 205.3
[M+HCOO]- 551.38140 206.0
[M+CH3COO]- 565.39705 209.6
[M+Na-2H]- 527.35787 205.6
[M]+ 506.38265 190.6
[M]- 506.38375 190.6
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.