CID 5275864

3,8-bis urea ethylenediamine ethidium

Structural Information

Molecular Formula
C27H32N7O2
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)NC(=O)NCCN)NC(=O)NCCN
InChI
InChI=1S/C27H31N7O2/c1-2-34-24-17-20(33-27(36)31-15-13-29)9-11-22(24)21-10-8-19(32-26(35)30-14-12-28)16-23(21)25(34)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15,28-29H2,1H3,(H3,30,31,32,35,36)/p+1
InChIKey
BEKHEGJMNKFJIB-UHFFFAOYSA-O
Compound name
1-(2-aminoethyl)-3-[3-(2-aminoethylcarbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.26175 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 212.2
[M+Na]+ 509.25097 215.1
[M-H]- 485.25447 218.2
[M+NH4]+ 504.29557 217.6
[M+K]+ 525.22491 204.1
[M+H-H2O]+ 469.25901 203.3
[M+HCOO]- 531.25995 234.4
[M+CH3COO]- 545.27560 249.0
[M+Na-2H]- 507.23642 220.2
[M]+ 486.26120 210.2
[M]- 486.26230 210.2
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.