CID 3838354

476481-84-2

Structural Information

Molecular Formula
C16H24N4O4S
SMILES
CCCCCCN1C2=C(N=C1SC(C)C(=O)OC)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H24N4O4S/c1-5-6-7-8-9-20-11-12(19(3)15(23)18-13(11)21)17-16(20)25-10(2)14(22)24-4/h10H,5-9H2,1-4H3,(H,18,21,23)
InChIKey
XBORGIKHKCTYLU-UHFFFAOYSA-N
Compound name
methyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoate
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 185.6
[M+Na]+ 391.141038 196.2
[M-H]- 367.144544 184.8
[M+NH4]+ 386.185643 196.3
[M+K]+ 407.114978 191.0
[M+H-H2O]+ 351.149080 178.1
[M+HCOO]- 413.150021 197.3
[M+CH3COO]- 427.165671 214.5
[M+Na-2H]- 389.126486 182.9
[M]+ 368.15127142 195.6
[M]- 368.15236858 195.6
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.