CID 460329

Chembl122277

Structural Information

Molecular Formula
C28H54N8
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=CC=C2CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C28H54N8/c1-2-8-28(26-36-22-6-14-32-18-16-30-10-4-12-34-20-24-36)27(7-1)25-35-21-5-13-31-17-15-29-9-3-11-33-19-23-35/h1-2,7-8,29-34H,3-6,9-26H2
InChIKey
DPVJQVLYUDTAKT-UHFFFAOYSA-N
Compound name
1-[[2-(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

4
Patents

502.44714 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.45442 213.3
[M+Na]+ 525.43636 204.6
[M-H]- 501.43986 198.0
[M+NH4]+ 520.48096 198.0
[M+K]+ 541.41030 196.3
[M+H-H2O]+ 485.44440 203.7
[M+HCOO]- 547.44534 199.9
[M+CH3COO]- 561.46099 206.2
[M+Na-2H]- 523.42181 205.3
[M]+ 502.44659 180.9
[M]- 502.44769 180.9
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

patents stripe