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

1784
Patents

425.2526 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.25988 224.6
[M+Na]+ 448.24182 224.3
[M-H]- 424.24532 227.1
[M+NH4]+ 443.28642 217.0
[M+K]+ 464.21576 221.0
[M+H-H2O]+ 408.24986 218.0
[M+HCOO]- 470.25080 232.5
[M+CH3COO]- 484.26645 235.5
[M+Na-2H]- 446.22727 217.6
[M]+ 425.25205 232.9
[M]- 425.25315 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