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]+ 378.132736 186.8
[M+Na]+ 400.114678 197.0
[M-H]- 376.118184 185.7
[M+NH4]+ 395.159283 195.7
[M+K]+ 416.088618 190.0
[M+H-H2O]+ 360.122720 177.0
[M+HCOO]- 422.123661 197.4
[M+CH3COO]- 436.139311 219.5
[M+Na-2H]- 398.100126 192.2
[M]+ 377.12491142 192.6
[M]- 377.12600858 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.