CID 14434738

Tetraethyl 1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetraacetate

Structural Information

Molecular Formula
C26H48N4O8
SMILES
CCOC(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
InChI
InChI=1S/C26H48N4O8/c1-5-35-23(31)19-27-11-9-12-29(21-25(33)37-7-3)17-18-30(22-26(34)38-8-4)14-10-13-28(16-15-27)20-24(32)36-6-2/h5-22H2,1-4H3
InChIKey
HGPDBLIYOCNCEH-UHFFFAOYSA-N
Compound name
ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

544.3472 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.35448 225.8
[M+Na]+ 567.33642 223.6
[M-H]- 543.33992 220.0
[M+NH4]+ 562.38102 222.1
[M+K]+ 583.31036 224.1
[M+H-H2O]+ 527.34446 218.4
[M+HCOO]- 589.34540 230.4
[M+CH3COO]- 603.36105 241.2
[M+Na-2H]- 565.32187 216.8
[M]+ 544.34665 226.1
[M]- 544.34775 226.1
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