CID 57598

7-chloro-8-methoxy-10-(2-pyrrolidinylethyl)isoalloxazine acetate

Structural Information

Molecular Formula
C17H18ClN5O3
SMILES
COC1=C(C=C2C(=C1)N(C3=NC(=O)NC(=O)C3=N2)CCN4CCCC4)Cl
InChI
InChI=1S/C17H18ClN5O3/c1-26-13-9-12-11(8-10(13)18)19-14-15(20-17(25)21-16(14)24)23(12)7-6-22-4-2-3-5-22/h8-9H,2-7H2,1H3,(H,21,24,25)
InChIKey
OGQZUNHWLFBGNL-UHFFFAOYSA-N
Compound name
7-chloro-8-methoxy-10-(2-pyrrolidin-1-ylethyl)benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.1098 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11708 188.3
[M+Na]+ 398.09902 199.6
[M-H]- 374.10252 189.3
[M+NH4]+ 393.14362 197.7
[M+K]+ 414.07296 191.8
[M+H-H2O]+ 358.10706 177.4
[M+HCOO]- 420.10800 196.5
[M+CH3COO]- 434.12365 196.9
[M+Na-2H]- 396.08447 189.9
[M]+ 375.10925 191.4
[M]- 375.11035 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.