CID 470785

Ips31

Structural Information

Molecular Formula
C23H52N8
SMILES
C1CNCCNCC(CNCCNC1)CCCC2CNCCNCCCNCCNC2
InChI
InChI=1S/C23H52N8/c1(4-22-18-28-14-10-24-6-2-7-25-11-15-29-19-22)5-23-20-30-16-12-26-8-3-9-27-13-17-31-21-23/h22-31H,1-21H2
InChIKey
RZLLXJXEZFMQFQ-UHFFFAOYSA-N
Compound name
6-[3-(1,4,8,11-tetrazacyclotetradec-6-yl)propyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

440.4315 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.43878 206.4
[M+Na]+ 463.42072 197.2
[M-H]- 439.42422 186.1
[M+NH4]+ 458.46532 192.8
[M+K]+ 479.39466 189.4
[M+H-H2O]+ 423.42876 198.5
[M+HCOO]- 485.42970 190.9
[M+CH3COO]- 499.44535 198.7
[M+Na-2H]- 461.40617 197.9
[M]+ 440.43095 171.5
[M]- 440.43205 171.5
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

patents stripe