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]+ 378.132736 186.2
[M+Na]+ 400.114678 196.2
[M-H]- 376.118184 185.4
[M+NH4]+ 395.159283 195.1
[M+K]+ 416.088618 189.7
[M+H-H2O]+ 360.122720 176.8
[M+HCOO]- 422.123661 196.0
[M+CH3COO]- 436.139311 220.4
[M+Na-2H]- 398.100126 190.7
[M]+ 377.12491142 191.6
[M]- 377.12600858 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.