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]+ 369.15910 185.6
[M+Na]+ 391.14104 196.2
[M-H]- 367.14454 184.8
[M+NH4]+ 386.18564 196.3
[M+K]+ 407.11498 191.0
[M+H-H2O]+ 351.14908 178.1
[M+HCOO]- 413.15002 197.3
[M+CH3COO]- 427.16567 214.5
[M+Na-2H]- 389.12649 182.9
[M]+ 368.15127 195.6
[M]- 368.15237 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.