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
3
Annotation Hits

0
References

4204
Patents

360.2049 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.212176 190.3
[M+Na]+ 383.194118 187.4
[M-H]- 359.197624 199.5
[M+NH4]+ 378.238723 181.8
[M+K]+ 399.168058 194.4
[M+H-H2O]+ 343.202160 184.9
[M+HCOO]- 405.203101 197.8
[M+CH3COO]- 419.218751 191.0
[M+Na-2H]- 381.179566 186.8
[M]+ 360.20435142 196.4
[M]- 360.20544858 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