CID 135489817

Nsc680821

Structural Information

Molecular Formula
C23H21BrN4O4
SMILES
CC1=CC=C(C=C1)OC2CC(OC2OC3=CC=C(C=C3)C)N4C=NC5=C4N=C(NC5=O)Br
InChI
InChI=1S/C23H21BrN4O4/c1-13-3-7-15(8-4-13)30-17-11-18(32-22(17)31-16-9-5-14(2)6-10-16)28-12-25-19-20(28)26-23(24)27-21(19)29/h3-10,12,17-18,22H,11H2,1-2H3,(H,26,27,29)
InChIKey
DKZYPYLJPMBYPP-UHFFFAOYSA-N
Compound name
9-[4,5-bis(4-methylphenoxy)oxolan-2-yl]-2-bromo-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.07462 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.08190 208.6
[M+Na]+ 519.06384 220.7
[M-H]- 495.06734 220.4
[M+NH4]+ 514.10844 217.0
[M+K]+ 535.03778 209.6
[M+H-H2O]+ 479.07188 205.4
[M+HCOO]- 541.07282 223.1
[M+CH3COO]- 555.08847 219.2
[M+Na-2H]- 517.04929 207.8
[M]+ 496.07407 230.8
[M]- 496.07517 230.8
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.