CID 3109662

326919-07-7

Structural Information

Molecular Formula
C23H20ClN5O7S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])CC(COC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C23H20ClN5O7S/c1-27-20-19(21(32)26-22(27)33)28(10-16(30)11-36-17-8-4-14(24)5-9-17)23(25-20)37-12-18(31)13-2-6-15(7-3-13)29(34)35/h2-9,16,30H,10-12H2,1H3,(H,26,32,33)
InChIKey
ZKZXBXIMGAXYHP-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.0772 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.08448 218.9
[M+Na]+ 568.06642 225.3
[M-H]- 544.06992 223.4
[M+NH4]+ 563.11102 219.7
[M+K]+ 584.04036 214.6
[M+H-H2O]+ 528.07446 213.6
[M+HCOO]- 590.07540 225.5
[M+CH3COO]- 604.09105 234.7
[M+Na-2H]- 566.05187 220.4
[M]+ 545.07665 225.7
[M]- 545.07775 225.7
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.