CID 496329

Nsc685835

Structural Information

Molecular Formula
C25H25BrN4O3S
SMILES
CC1=CC=C(C=C1)OC[C@H]2[C@@H](C[C@H](O2)N3C=NC4=C3C(=NC(=N4)Br)SC)OC5=CC=C(C=C5)C
InChI
InChI=1S/C25H25BrN4O3S/c1-15-4-8-17(9-5-15)31-13-20-19(32-18-10-6-16(2)7-11-18)12-21(33-20)30-14-27-23-22(30)24(34-3)29-25(26)28-23/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20+,21+/m1/s1
InChIKey
PCMLOLZCOLJCKD-HKBOAZHASA-N
Compound name
2-bromo-7-[(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

540.08307 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.09035 213.4
[M+Na]+ 563.07229 226.8
[M-H]- 539.07579 226.7
[M+NH4]+ 558.11689 222.4
[M+K]+ 579.04623 215.6
[M+H-H2O]+ 523.08033 211.8
[M+HCOO]- 585.08127 225.2
[M+CH3COO]- 599.09692 224.5
[M+Na-2H]- 561.05774 211.0
[M]+ 540.08252 239.8
[M]- 540.08362 239.8
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.