CID 466150

8-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane

Structural Information

Molecular Formula
C29H56N8
SMILES
C1CNCCCN(CCCNCCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C29H56N8/c1-10-30-14-3-22-36(23-4-15-33-19-17-31-11-1)26-28-6-8-29(9-7-28)27-37-24-5-16-34-20-18-32-12-2-13-35-21-25-37/h6-9,30-35H,1-5,10-27H2
InChIKey
TVEDCTPXFUKTBE-UHFFFAOYSA-N
Compound name
8-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.46277 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.47005 215.3
[M+Na]+ 539.45199 205.9
[M-H]- 515.45549 200.0
[M+NH4]+ 534.49659 199.3
[M+K]+ 555.42593 197.6
[M+H-H2O]+ 499.46003 205.5
[M+HCOO]- 561.46097 201.2
[M+CH3COO]- 575.47662 207.7
[M+Na-2H]- 537.43744 206.7
[M]+ 516.46222 182.1
[M]- 516.46332 182.1
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.