CID 58670

Isoalloxazine, 7-chloro-10-(3-(n-ethyl-n-(2-hydroxyethyl)amino)propyl)-, hydrochloride

Structural Information

Molecular Formula
C17H20ClN5O3
SMILES
CCN(CCCN1C2=C(C=C(C=C2)Cl)N=C3C1=NC(=O)NC3=O)CCO
InChI
InChI=1S/C17H20ClN5O3/c1-2-22(8-9-24)6-3-7-23-13-5-4-11(18)10-12(13)19-14-15(23)20-17(26)21-16(14)25/h4-5,10,24H,2-3,6-9H2,1H3,(H,21,25,26)
InChIKey
BZYJYYPHSPRRLW-UHFFFAOYSA-N
Compound name
7-chloro-10-[3-[ethyl(2-hydroxyethyl)amino]propyl]benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.12546 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13274 186.8
[M+Na]+ 400.11468 197.0
[M-H]- 376.11818 185.7
[M+NH4]+ 395.15928 195.7
[M+K]+ 416.08862 190.0
[M+H-H2O]+ 360.12272 177.0
[M+HCOO]- 422.12366 197.4
[M+CH3COO]- 436.13931 219.5
[M+Na-2H]- 398.10013 192.2
[M]+ 377.12491 192.6
[M]- 377.12601 192.6
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.