CID 92667

57116-45-7

Structural Information

Molecular Formula
C20H33N3O7
SMILES
C1CN1CCC(=O)OCC(CO)(COC(=O)CCN2CC2)COC(=O)CCN3CC3
InChI
InChI=1S/C20H33N3O7/c24-13-20(14-28-17(25)1-4-21-7-8-21,15-29-18(26)2-5-22-9-10-22)16-30-19(27)3-6-23-11-12-23/h24H,1-16H2
InChIKey
KAPCRJOPWXUMSQ-UHFFFAOYSA-N
Compound name
[2,2-bis[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3319
Patents

427.23184 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.23912 221.5
[M+Na]+ 450.22106 221.1
[M-H]- 426.22456 223.2
[M+NH4]+ 445.26566 213.3
[M+K]+ 466.19500 217.4
[M+H-H2O]+ 410.22910 215.4
[M+HCOO]- 472.23004 228.7
[M+CH3COO]- 486.24569 233.5
[M+Na-2H]- 448.20651 214.9
[M]+ 427.23129 229.5
[M]- 427.23239 229.5
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

patents stripe