CID 5757300

331726-13-7

Structural Information

Molecular Formula
C22H35ClN4O2S
SMILES
CCCCCCCCCCCCSC1=NC2=C(N1C/C=C(/C)\Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C22H35ClN4O2S/c1-4-5-6-7-8-9-10-11-12-13-16-30-22-24-19-18(27(22)15-14-17(2)23)20(28)25-21(29)26(19)3/h14H,4-13,15-16H2,1-3H3,(H,25,28,29)/b17-14-
InChIKey
CWMLYUXOJSLHLC-VKAVYKQESA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.21692 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.22420 210.4
[M+Na]+ 477.20614 219.6
[M-H]- 453.20964 208.2
[M+NH4]+ 472.25074 218.7
[M+K]+ 493.18008 210.1
[M+H-H2O]+ 437.21418 202.0
[M+HCOO]- 499.21512 216.1
[M+CH3COO]- 513.23077 230.1
[M+Na-2H]- 475.19159 204.9
[M]+ 454.21637 221.7
[M]- 454.21747 221.7
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.