CID 58658

Isoalloxazine, 7-chloro-10-(3-(bis(2-hydroxyethyl)amino)propyl)-, sulfate

Structural Information

Molecular Formula
C17H20ClN5O4
SMILES
C1=CC2=C(C=C1Cl)N=C3C(=O)NC(=O)N=C3N2CCCN(CCO)CCO
InChI
InChI=1S/C17H20ClN5O4/c18-11-2-3-13-12(10-11)19-14-15(20-17(27)21-16(14)26)23(13)5-1-4-22(6-8-24)7-9-25/h2-3,10,24-25H,1,4-9H2,(H,21,26,27)
InChIKey
QWXMSURDRUWAOW-UHFFFAOYSA-N
Compound name
10-[3-[bis(2-hydroxyethyl)amino]propyl]-7-chlorobenzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.1204 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.127676 188.3
[M+Na]+ 416.109618 197.9
[M-H]- 392.113124 186.1
[M+NH4]+ 411.154223 195.8
[M+K]+ 432.083558 190.9
[M+H-H2O]+ 376.117660 178.9
[M+HCOO]- 438.118601 197.7
[M+CH3COO]- 452.134251 219.6
[M+Na-2H]- 414.095066 193.7
[M]+ 393.11985142 193.9
[M]- 393.12094858 193.9
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.