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]+ 394.12768 188.3
[M+Na]+ 416.10962 197.9
[M-H]- 392.11312 186.1
[M+NH4]+ 411.15422 195.8
[M+K]+ 432.08356 190.9
[M+H-H2O]+ 376.11766 178.9
[M+HCOO]- 438.11860 197.7
[M+CH3COO]- 452.13425 219.6
[M+Na-2H]- 414.09507 193.7
[M]+ 393.11985 193.9
[M]- 393.12095 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.