CID 91593

28768-32-3

Structural Information

Molecular Formula
C25H30N2O4
SMILES
C1C(O1)CN(CC2CO2)C3=CC=C(C=C3)CC4=CC=C(C=C4)N(CC5CO5)CC6CO6
InChI
InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2
InChIKey
FAUAZXVRLVIARB-UHFFFAOYSA-N
Compound name
4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

11425
Patents

422.22055 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.22783 193.0
[M+Na]+ 445.20977 190.0
[M-H]- 421.21327 203.1
[M+NH4]+ 440.25437 183.3
[M+K]+ 461.18371 197.4
[M+H-H2O]+ 405.21781 188.0
[M+HCOO]- 467.21875 200.8
[M+CH3COO]- 481.23440 193.5
[M+Na-2H]- 443.19522 189.3
[M]+ 422.22000 198.6
[M]- 422.22110 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe