CID 476832

1,5,9,13,18,22,26,31,35,39,44,48-dodecaazacyclodopentacontane

Structural Information

Molecular Formula
C40H92N12
SMILES
C1CCNCCCNCCCNCCCCNCCCNCCCNCCCCNCCCNCCCNCCCNCCCCNCCCNC1
InChI
InChI=1S/C40H92N12/c1-3-19-43-27-10-33-49-34-11-28-44-21-5-6-22-45-29-12-35-50-36-13-30-46-23-7-8-24-48-32-15-38-52-40-16-39-51-37-14-31-47-20-4-2-18-42-26-9-25-41-17-1/h41-52H,1-40H2
InChIKey
CZKLWADOCJDWNY-UHFFFAOYSA-N
Compound name
1,5,9,13,18,22,26,31,35,39,44,48-dodecazacyclodopentacontane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.7568 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.76408 215.9
[M+Na]+ 763.74602 195.8
[M-H]- 739.74952 196.3
[M+NH4]+ 758.79062 187.7
[M+K]+ 779.71996 188.3
[M+H-H2O]+ 723.75406 205.3
[M+HCOO]- 785.75500 182.8
[M+CH3COO]- 799.77065 199.9
[M+Na-2H]- 761.73147 203.6
[M]+ 740.75625 166.9
[M]- 740.75735 166.9
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

No patent data available for this compound.