CID 496327

Nsc685830

Structural Information

Molecular Formula
C25H26N4O3S
SMILES
CC1=CC=C(C=C1)OC[C@H]2[C@@H](C[C@H](O2)N3C=NC4=C3N=CN=C4SC)OC5=CC=C(C=C5)C
InChI
InChI=1S/C25H26N4O3S/c1-16-4-8-18(9-5-16)30-13-21-20(31-19-10-6-17(2)7-11-19)12-22(32-21)29-15-28-23-24(29)26-14-27-25(23)33-3/h4-11,14-15,20-22H,12-13H2,1-3H3/t20-,21+,22+/m1/s1
InChIKey
QHMGUPLFEKMFEK-FSSWDIPSSA-N
Compound name
9-[(2S,4R,5S)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-6-methylsulfanylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.17258 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17986 211.0
[M+Na]+ 485.16180 221.4
[M-H]- 461.16530 221.7
[M+NH4]+ 480.20640 218.2
[M+K]+ 501.13574 215.9
[M+H-H2O]+ 445.16984 201.0
[M+HCOO]- 507.17078 224.2
[M+CH3COO]- 521.18643 220.1
[M+Na-2H]- 483.14725 207.1
[M]+ 462.17203 219.0
[M]- 462.17313 219.0
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.