CID 389538

Nsc685836

Structural Information

Molecular Formula
C26H28N4O3S2
SMILES
CC1=CC=C(C=C1)OCC2C(CC(O2)N3C=NC4=C3N=C(N=C4SC)SC)OC5=CC=C(C=C5)C
InChI
InChI=1S/C26H28N4O3S2/c1-16-5-9-18(10-6-16)31-14-21-20(32-19-11-7-17(2)8-12-19)13-22(33-21)30-15-27-23-24(30)28-26(35-4)29-25(23)34-3/h5-12,15,20-22H,13-14H2,1-4H3
InChIKey
XHBYTQHTEKKITM-UHFFFAOYSA-N
Compound name
9-[4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2,6-bis(methylsulfanyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.16028 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.16756 219.0
[M+Na]+ 531.14950 230.5
[M-H]- 507.15300 229.7
[M+NH4]+ 526.19410 225.6
[M+K]+ 547.12344 224.2
[M+H-H2O]+ 491.15754 211.1
[M+HCOO]- 553.15848 227.6
[M+CH3COO]- 567.17413 227.6
[M+Na-2H]- 529.13495 213.4
[M]+ 508.15973 228.9
[M]- 508.16083 228.9
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.