CID 477108

Chembl3780129

Structural Information

Molecular Formula
C28H52N6O2
SMILES
C1CNCCOCCCNCCN(C1)CC2=CC=C(C=C2)CN3CCCNCCOCCCNCC3
InChI
InChI=1S/C28H52N6O2/c1-9-31-15-23-35-21-3-11-29-13-19-33(17-1)25-27-5-7-28(8-6-27)26-34-18-2-10-32-16-24-36-22-4-12-30-14-20-34/h5-8,29-32H,1-4,9-26H2
InChIKey
PDEXCZBTZRPZCY-UHFFFAOYSA-N
Compound name
8-[[4-(1-oxa-4,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methyl]-1-oxa-4,8,11-triazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.41516 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.42244 212.6
[M+Na]+ 527.40438 204.5
[M-H]- 503.40788 202.6
[M+NH4]+ 522.44898 198.0
[M+K]+ 543.37832 200.7
[M+H-H2O]+ 487.41242 203.9
[M+HCOO]- 549.41336 202.7
[M+CH3COO]- 563.42901 207.7
[M+Na-2H]- 525.38983 204.9
[M]+ 504.41461 185.2
[M]- 504.41571 185.2
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.