CID 453869

102632-51-9

Structural Information

Molecular Formula
C20H46N8
SMILES
C1CNCCNCC(CNCCNC1)C2CNCCNCCCNCCNC2
InChI
InChI=1S/C20H46N8/c1-3-21-7-11-25-15-19(16-26-12-8-22-4-1)20-17-27-13-9-23-5-2-6-24-10-14-28-18-20/h19-28H,1-18H2
InChIKey
KQMSYFWGOQIZPD-UHFFFAOYSA-N
Compound name
6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

398.38455 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.39183 197.9
[M+Na]+ 421.37377 190.0
[M-H]- 397.37727 178.1
[M+NH4]+ 416.41837 185.9
[M+K]+ 437.34771 182.7
[M+H-H2O]+ 381.38181 190.4
[M+HCOO]- 443.38275 183.2
[M+CH3COO]- 457.39840 191.3
[M+Na-2H]- 419.35922 190.5
[M]+ 398.38400 162.1
[M]- 398.38510 162.1
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