CID 58660

7-chloro-10-(3-(diethylamino)-2-hydroxypropyl)isoalloxazine sulfate

Structural Information

Molecular Formula
C17H20ClN5O3
SMILES
CCN(CC)CC(CN1C2=C(C=C(C=C2)Cl)N=C3C1=NC(=O)NC3=O)O
InChI
InChI=1S/C17H20ClN5O3/c1-3-22(4-2)8-11(24)9-23-13-6-5-10(18)7-12(13)19-14-15(23)20-17(26)21-16(14)25/h5-7,11,24H,3-4,8-9H2,1-2H3,(H,21,25,26)
InChIKey
MNTFVXMZKBXATA-UHFFFAOYSA-N
Compound name
7-chloro-10-[3-(diethylamino)-2-hydroxypropyl]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

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13274 186.2
[M+Na]+ 400.11468 196.2
[M-H]- 376.11818 185.4
[M+NH4]+ 395.15928 195.1
[M+K]+ 416.08862 189.7
[M+H-H2O]+ 360.12272 176.8
[M+HCOO]- 422.12366 196.0
[M+CH3COO]- 436.13931 220.4
[M+Na-2H]- 398.10013 190.7
[M]+ 377.12491 191.6
[M]- 377.12601 191.6
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.