CID 3120051

Ethyl 2-[(7-hexyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)sulfanyl]acetate

Structural Information

Molecular Formula
C16H24N4O4S
SMILES
CCCCCCN1C2=C(N=C1SCC(=O)OCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H24N4O4S/c1-4-6-7-8-9-20-12-13(19(3)15(23)18-14(12)22)17-16(20)25-10-11(21)24-5-2/h4-10H2,1-3H3,(H,18,22,23)
InChIKey
RSKLVBWZDNBPCU-UHFFFAOYSA-N
Compound name
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.15182 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.159096 185.8
[M+Na]+ 391.141038 196.7
[M-H]- 367.144544 184.8
[M+NH4]+ 386.185643 196.6
[M+K]+ 407.114978 191.0
[M+H-H2O]+ 351.149080 178.0
[M+HCOO]- 413.150021 198.5
[M+CH3COO]- 427.165671 213.6
[M+Na-2H]- 389.126486 184.0
[M]+ 368.15127142 196.3
[M]- 368.15236858 196.3
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.