CID 46191477

Kio-301

Structural Information

Molecular Formula
C29H38N5O
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)NC(=O)C[N+](CC)(CC)CC
InChI
InChI=1S/C29H37N5O/c1-5-33(22-24-12-10-9-11-13-24)28-20-18-27(19-21-28)32-31-26-16-14-25(15-17-26)30-29(35)23-34(6-2,7-3)8-4/h9-21H,5-8,22-23H2,1-4H3/p+1
InChIKey
XJSTVCBWJAUVAR-UHFFFAOYSA-O
Compound name
[2-[4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

472.30765 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.31493 220.1
[M+Na]+ 495.29687 220.1
[M-H]- 471.30037 233.0
[M+NH4]+ 490.34147 228.0
[M+K]+ 511.27081 211.3
[M+H-H2O]+ 455.30491 209.5
[M+HCOO]- 517.30585 247.4
[M+CH3COO]- 531.32150 253.1
[M+Na-2H]- 493.28232 226.1
[M]+ 472.30710 222.4
[M]- 472.30820 222.4
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