CID 388059

Nsc682520

Structural Information

Molecular Formula
C24H22Br2N4O3
SMILES
CC1=CC=C(C=C1)OCC2C(CC(O2)N3C=NC4=C3N=C(N=C4Br)Br)OC5=CC=C(C=C5)C
InChI
InChI=1S/C24H22Br2N4O3/c1-14-3-7-16(8-4-14)31-12-19-18(32-17-9-5-15(2)6-10-17)11-20(33-19)30-13-27-21-22(25)28-24(26)29-23(21)30/h3-10,13,18-20H,11-12H2,1-2H3
InChIKey
ACKILDVYRDBSLO-UHFFFAOYSA-N
Compound name
2,6-dibromo-9-[4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.00586 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.01314 203.4
[M+Na]+ 594.99508 213.5
[M-H]- 570.99858 215.3
[M+NH4]+ 590.03968 212.1
[M+K]+ 610.96902 201.1
[M+H-H2O]+ 555.00312 209.8
[M+HCOO]- 617.00406 214.8
[M+CH3COO]- 631.01971 213.6
[M+Na-2H]- 592.98053 203.2
[M]+ 572.00531 241.0
[M]- 572.00641 241.0
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.