CID 467380

Biscyclam

Structural Information

Molecular Formula
C26H58N8O2
SMILES
C1CNCCNCC(CNCCNC1)CCOCCOCCC2CNCCNCCCNCCNC2
InChI
InChI=1S/C26H58N8O2/c1-5-27-9-13-31-21-25(22-32-14-10-28-6-1)3-17-35-19-20-36-18-4-26-23-33-15-11-29-7-2-8-30-12-16-34-24-26/h25-34H,1-24H2
InChIKey
BXHSSSPKMGLUCO-UHFFFAOYSA-N
Compound name
6-[2-[2-[2-(1,4,8,11-tetrazacyclotetradec-6-yl)ethoxy]ethoxy]ethyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.46826 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.47554 216.1
[M+Na]+ 537.45748 205.2
[M-H]- 513.46098 195.4
[M+NH4]+ 532.50208 199.5
[M+K]+ 553.43142 198.3
[M+H-H2O]+ 497.46552 207.8
[M+HCOO]- 559.46646 200.1
[M+CH3COO]- 573.48211 207.3
[M+Na-2H]- 535.44293 207.3
[M]+ 514.46771 184.6
[M]- 514.46881 184.6
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.