CID 3761743

324539-37-9

Structural Information

Molecular Formula
C16H26N4O3S
SMILES
CCCCCCCN1C2=C(N=C1SCC(C)O)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H26N4O3S/c1-4-5-6-7-8-9-20-12-13(17-16(20)24-10-11(2)21)19(3)15(23)18-14(12)22/h11,21H,4-10H2,1-3H3,(H,18,22,23)
InChIKey
VYRSVDFZULJQET-UHFFFAOYSA-N
Compound name
7-heptyl-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17258 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17986 183.9
[M+Na]+ 377.16180 194.3
[M-H]- 353.16530 181.5
[M+NH4]+ 372.20640 194.7
[M+K]+ 393.13574 187.7
[M+H-H2O]+ 337.16984 176.4
[M+HCOO]- 399.17078 194.7
[M+CH3COO]- 413.18643 210.6
[M+Na-2H]- 375.14725 181.5
[M]+ 354.17203 192.0
[M]- 354.17313 192.0
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.