CID 206500

1,3-bis(bromomethyl)-5-ethyl-5-phenylbarbituric acid bis(hexamethylenetetramine)

Structural Information

Molecular Formula
C26H38N10O3
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)C[N+]23CN4CN(C2)CN(C4)C3)C[N+]56CN7CN(C5)CN(C7)C6)C8=CC=CC=C8
InChI
InChI=1S/C26H38N10O3/c1-2-26(22-6-4-3-5-7-22)23(37)33(20-35-14-27-8-28(15-35)10-29(9-27)16-35)25(39)34(24(26)38)21-36-17-30-11-31(18-36)13-32(12-30)19-36/h3-7H,2,8-21H2,1H3/q+2
InChIKey
VLHWEBWRVDRGKV-UHFFFAOYSA-N
Compound name
5-ethyl-5-phenyl-1,3-bis(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.3128 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.32008 224.5
[M+Na]+ 561.30202 235.3
[M+NH4]+ 556.34662 234.9
[M+K]+ 577.27596 224.5
[M-H]- 537.30552 221.8
[M+Na-2H]- 559.28747 216.2
[M]+ 538.31225 225.9
[M]- 538.31335 225.9
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

No patent data available for this compound.