CID 3738951

476482-73-2

Structural Information

Molecular Formula
C18H20N6O3S2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CCO)CCSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C18H20N6O3S2/c1-22(7-9-25)16-20-14-13(15(26)21-17(27)23(14)2)24(16)8-10-28-18-19-11-5-3-4-6-12(11)29-18/h3-6,25H,7-10H2,1-2H3,(H,21,26,27)
InChIKey
NEFLQCQYUUBRJM-UHFFFAOYSA-N
Compound name
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.10382 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11110 196.2
[M+Na]+ 455.09304 210.0
[M-H]- 431.09654 199.9
[M+NH4]+ 450.13764 206.2
[M+K]+ 471.06698 202.4
[M+H-H2O]+ 415.10108 190.3
[M+HCOO]- 477.10202 206.4
[M+CH3COO]- 491.11767 205.8
[M+Na-2H]- 453.07849 196.2
[M]+ 432.10327 207.1
[M]- 432.10437 207.1
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.