CID 93272

2-((3-aziridin-1-ylpropionyl)methyl)-2-ethylpropane-1,3-diyl bis(aziridine-1-propionate)

Structural Information

Molecular Formula
C21H35N3O6
SMILES
CCC(COC(=O)CCN1CC1)(COC(=O)CCN2CC2)COC(=O)CCN3CC3
InChI
InChI=1S/C21H35N3O6/c1-2-21(15-28-18(25)3-6-22-9-10-22,16-29-19(26)4-7-23-11-12-23)17-30-20(27)5-8-24-13-14-24/h2-17H2,1H3
InChIKey
KDRBAEZRIDZKRP-UHFFFAOYSA-N
Compound name
2,2-bis[3-(aziridin-1-yl)propanoyloxymethyl]butyl 3-(aziridin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1786
Patents

425.2526 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.259876 224.6
[M+Na]+ 448.241818 224.3
[M-H]- 424.245324 227.1
[M+NH4]+ 443.286423 217.0
[M+K]+ 464.215758 221.0
[M+H-H2O]+ 408.249860 218.0
[M+HCOO]- 470.250801 232.5
[M+CH3COO]- 484.266451 235.5
[M+Na-2H]- 446.227266 217.6
[M]+ 425.25205142 232.9
[M]- 425.25314858 232.9
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