CID 113842

63738-22-7

Structural Information

Molecular Formula
C20H28N2O4
SMILES
C1C(O1)CN(CC2CO2)CC3=CC(=CC=C3)CN(CC4CO4)CC5CO5
InChI
InChI=1S/C20H28N2O4/c1-2-15(5-21(7-17-11-23-17)8-18-12-24-18)4-16(3-1)6-22(9-19-13-25-19)10-20-14-26-20/h1-4,17-20H,5-14H2
InChIKey
SJPFBRJHYRBAGV-UHFFFAOYSA-N
Compound name
N-[[3-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5735
Patents

360.2049 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.21218 190.3
[M+Na]+ 383.19412 187.4
[M-H]- 359.19762 199.5
[M+NH4]+ 378.23872 181.8
[M+K]+ 399.16806 194.4
[M+H-H2O]+ 343.20216 184.9
[M+HCOO]- 405.20310 197.8
[M+CH3COO]- 419.21875 191.0
[M+Na-2H]- 381.17957 186.8
[M]+ 360.20435 196.4
[M]- 360.20545 196.4
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