CID 5492810

4210-91-7

Structural Information

Molecular Formula
C29H26N7O
SMILES
CC(=O)NC1=CC2=C([N+](=C3C=C(C=CC3=C2C=C1)N=NNC4=CC=CC(=C4)C(=N)N)C)C5=CC=CC=C5
InChI
InChI=1S/C29H25N7O/c1-18(37)32-21-11-13-24-25-14-12-23(34-35-33-22-10-6-9-20(15-22)29(30)31)17-27(25)36(2)28(26(24)16-21)19-7-4-3-5-8-19/h3-17H,1-2H3,(H4,30,31,32,37)/p+1
InChIKey
WFJWFKSGUZEBPI-UHFFFAOYSA-O
Compound name
N-[3-[(3-carbamimidoylanilino)diazenyl]-5-methyl-6-phenylphenanthridin-5-ium-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.21988 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.22716 216.7
[M+Na]+ 511.20910 221.5
[M-H]- 487.21260 228.7
[M+NH4]+ 506.25370 222.7
[M+K]+ 527.18304 209.9
[M+H-H2O]+ 471.21714 205.9
[M+HCOO]- 533.21808 242.1
[M+CH3COO]- 547.23373 254.8
[M+Na-2H]- 509.19455 226.4
[M]+ 488.21933 215.4
[M]- 488.22043 215.4
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

No patent data available for this compound.