CID 393880

Nsc696841

Structural Information

Molecular Formula
C16H32N4O4
SMILES
CCOC(=O)CN1CCNCCN(CCNCC1)CC(=O)OCC
InChI
InChI=1S/C16H32N4O4/c1-3-23-15(21)13-19-9-5-17-7-11-20(12-8-18-6-10-19)14-16(22)24-4-2/h17-18H,3-14H2,1-2H3
InChIKey
OSUSAIGNKHQTHJ-UHFFFAOYSA-N
Compound name
ethyl 2-[7-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.24237 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24965 184.4
[M+Na]+ 367.23159 184.7
[M-H]- 343.23509 175.9
[M+NH4]+ 362.27619 187.5
[M+K]+ 383.20553 182.8
[M+H-H2O]+ 327.23963 177.5
[M+HCOO]- 389.24057 190.6
[M+CH3COO]- 403.25622 199.9
[M+Na-2H]- 365.21704 181.0
[M]+ 344.24182 176.0
[M]- 344.24292 176.0
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.