CID 58672

7-chloro-10-(2-hydroxy-3-piperidinopropyl)isoalloxazine sulfate

Structural Information

Molecular Formula
C18H20ClN5O3
SMILES
C1CCN(CC1)CC(CN2C3=C(C=C(C=C3)Cl)N=C4C2=NC(=O)NC4=O)O
InChI
InChI=1S/C18H20ClN5O3/c19-11-4-5-14-13(8-11)20-15-16(21-18(27)22-17(15)26)24(14)10-12(25)9-23-6-2-1-3-7-23/h4-5,8,12,25H,1-3,6-7,9-10H2,(H,22,26,27)
InChIKey
VYWYUIICWYLSNZ-UHFFFAOYSA-N
Compound name
7-chloro-10-(2-hydroxy-3-piperidin-1-ylpropyl)benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.12546 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13274 190.5
[M+Na]+ 412.11468 198.8
[M-H]- 388.11818 189.0
[M+NH4]+ 407.15928 196.1
[M+K]+ 428.08862 190.5
[M+H-H2O]+ 372.12272 178.9
[M+HCOO]- 434.12366 193.7
[M+CH3COO]- 448.13931 196.7
[M+Na-2H]- 410.10013 193.5
[M]+ 389.12491 189.1
[M]- 389.12601 189.1
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.