CID 5275859

3,8-bis urea ethidium

Structural Information

Molecular Formula
C23H22N5O2
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)NC(=O)N)NC(=O)N
InChI
InChI=1S/C23H21N5O2/c1-2-28-20-13-16(27-23(25)30)9-11-18(20)17-10-8-15(26-22(24)29)12-19(17)21(28)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H5,24,25,26,29,30)/p+1
InChIKey
FUYZLHMGGJVVRZ-UHFFFAOYSA-O
Compound name
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.17734 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18462 195.0
[M+Na]+ 423.16656 201.3
[M-H]- 399.17006 201.8
[M+NH4]+ 418.21116 204.4
[M+K]+ 439.14050 189.9
[M+H-H2O]+ 383.17460 187.2
[M+HCOO]- 445.17554 216.5
[M+CH3COO]- 459.19119 228.1
[M+Na-2H]- 421.15201 202.7
[M]+ 400.17679 192.9
[M]- 400.17789 192.9
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

No patent data available for this compound.