CID 5255369

137076-50-7

Structural Information

Molecular Formula
C24H44N4O8
SMILES
CCOC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
InChI
InChI=1S/C24H44N4O8/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3/h5-20H2,1-4H3
InChIKey
SHXTUKRRXWXLMI-UHFFFAOYSA-N
Compound name
ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

516.3159 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.32318 218.4
[M+Na]+ 539.30512 217.6
[M-H]- 515.30862 212.4
[M+NH4]+ 534.34972 216.1
[M+K]+ 555.27906 218.1
[M+H-H2O]+ 499.31316 211.1
[M+HCOO]- 561.31410 224.5
[M+CH3COO]- 575.32975 237.5
[M+Na-2H]- 537.29057 210.4
[M]+ 516.31535 220.4
[M]- 516.31645 220.4
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