CID 3109803

2-[(7-hexadecyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)sulfanyl]-n-phenylacetamide

Structural Information

Molecular Formula
C30H45N5O3S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C30H45N5O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-35-26-27(34(2)29(38)33-28(26)37)32-30(35)39-23-25(36)31-24-20-17-16-18-21-24/h16-18,20-21H,3-15,19,22-23H2,1-2H3,(H,31,36)(H,33,37,38)
InChIKey
XLHMXEXLSMBUGU-UHFFFAOYSA-N
Compound name
2-(7-hexadecyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.32434 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.33162 238.8
[M+Na]+ 578.31356 243.7
[M-H]- 554.31706 238.9
[M+NH4]+ 573.35816 241.0
[M+K]+ 594.28750 234.1
[M+H-H2O]+ 538.32160 227.5
[M+HCOO]- 600.32254 249.1
[M+CH3COO]- 614.33819 252.6
[M+Na-2H]- 576.29901 234.0
[M]+ 555.32379 249.1
[M]- 555.32489 249.1
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.