CID 10906130

114873-52-8

Structural Information

Molecular Formula
C20H38N4O6
SMILES
CCOC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC
InChI
InChI=1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3
InChIKey
BPEUICGMDOXPJJ-UHFFFAOYSA-N
Compound name
ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

430.27914 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.28642 202.2
[M+Na]+ 453.26836 202.0
[M-H]- 429.27186 195.0
[M+NH4]+ 448.31296 202.6
[M+K]+ 469.24230 201.3
[M+H-H2O]+ 413.27640 195.0
[M+HCOO]- 475.27734 208.4
[M+CH3COO]- 489.29299 218.8
[M+Na-2H]- 451.25381 196.3
[M]+ 430.27859 199.0
[M]- 430.27969 199.0
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

patents stripe