CID 5753943

8-[(3-chloro-2-butenyl)sulfanyl]-3-methyl-7-octyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H27ClN4O2S
SMILES
CCCCCCCCN1C2=C(N=C1SC/C=C(\C)/Cl)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H27ClN4O2S/c1-4-5-6-7-8-9-11-23-14-15(22(3)17(25)21-16(14)24)20-18(23)26-12-10-13(2)19/h10H,4-9,11-12H2,1-3H3,(H,21,24,25)/b13-10+
InChIKey
ZPYDXLSKIUPCMR-JLHYYAGUSA-N
Compound name
8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methyl-7-octylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.15433 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.16161 193.7
[M+Na]+ 421.14355 204.7
[M-H]- 397.14705 192.3
[M+NH4]+ 416.18815 204.4
[M+K]+ 437.11749 196.1
[M+H-H2O]+ 381.15159 186.1
[M+HCOO]- 443.15253 200.7
[M+CH3COO]- 457.16818 218.7
[M+Na-2H]- 419.12900 190.1
[M]+ 398.15378 203.7
[M]- 398.15488 203.7
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.