CID 3085276

Trimethylolpropane tris(3-aziridinyl-2-methylpropanoate)

Structural Information

Molecular Formula
C24H41N3O6
SMILES
CCC(COC(=O)[C@H](C)CN1CC1)(COC(=O)[C@H](C)CN2CC2)COC(=O)[C@H](C)CN3CC3
InChI
InChI=1S/C24H41N3O6/c1-5-24(15-31-21(28)18(2)12-25-6-7-25,16-32-22(29)19(3)13-26-8-9-26)17-33-23(30)20(4)14-27-10-11-27/h18-20H,5-17H2,1-4H3/t18-,19-,20-/m1/s1
InChIKey
AQYCJIBMNCSKNS-VAMGGRTRSA-N
Compound name
2,2-bis[[(2R)-3-(aziridin-1-yl)-2-methylpropanoyl]oxymethyl]butyl (2R)-3-(aziridin-1-yl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

467.29953 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.30681 223.4
[M+Na]+ 490.28875 221.8
[M-H]- 466.29225 225.8
[M+NH4]+ 485.33335 214.7
[M+K]+ 506.26269 218.9
[M+H-H2O]+ 450.29679 217.6
[M+HCOO]- 512.29773 229.2
[M+CH3COO]- 526.31338 242.6
[M+Na-2H]- 488.27420 214.4
[M]+ 467.29898 231.7
[M]- 467.30008 231.7
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