CID 460336

Chembl332659

Structural Information

Molecular Formula
C30H58N8
SMILES
C1CNCCCNCCCN(CCCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCNCCC3
InChI
InChI=1S/C30H58N8/c1-11-31-12-2-14-33-16-4-24-37(23-3-15-32-13-1)27-29-7-9-30(10-8-29)28-38-25-5-17-34-19-21-36-22-20-35-18-6-26-38/h7-10,31-36H,1-6,11-28H2
InChIKey
JCGWGPDKVKUQKV-UHFFFAOYSA-N
Compound name
1-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,5,9,13-tetrazacyclohexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.47845 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.48573 217.1
[M+Na]+ 553.46767 207.1
[M-H]- 529.47117 202.0
[M+NH4]+ 548.51227 200.5
[M+K]+ 569.44161 198.8
[M+H-H2O]+ 513.47571 207.3
[M+HCOO]- 575.47665 202.4
[M+CH3COO]- 589.49230 209.1
[M+Na-2H]- 551.45312 208.1
[M]+ 530.47790 183.3
[M]- 530.47900 183.3
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.