CID 3793563

796881-03-3

Structural Information

Molecular Formula
C19H21N7O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCOCC3)CCSC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C19H21N7O3S/c1-24-15-14(16(27)23-19(24)28)26(18(22-15)25-6-9-29-10-7-25)8-11-30-17-20-12-4-2-3-5-13(12)21-17/h2-5H,6-11H2,1H3,(H,20,21)(H,23,27,28)
InChIKey
VULSWFRAYZKHRA-UHFFFAOYSA-N
Compound name
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

427.14267 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14995 199.4
[M+Na]+ 450.13189 212.1
[M-H]- 426.13539 202.5
[M+NH4]+ 445.17649 204.1
[M+K]+ 466.10583 204.2
[M+H-H2O]+ 410.13993 190.6
[M+HCOO]- 472.14087 206.5
[M+CH3COO]- 486.15652 207.2
[M+Na-2H]- 448.11734 197.4
[M]+ 427.14212 203.7
[M]- 427.14322 203.7
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.