CID 135656250

372083-05-1

Structural Information

Molecular Formula
C19H23BrN6O5
SMILES
CC(C)OCC(CN1C2=C(N=C1N/N=C/C3=C(C=CC(=C3)Br)O)N(C(=O)NC2=O)C)O
InChI
InChI=1S/C19H23BrN6O5/c1-10(2)31-9-13(27)8-26-15-16(25(3)19(30)23-17(15)29)22-18(26)24-21-7-11-6-12(20)4-5-14(11)28/h4-7,10,13,27-28H,8-9H2,1-3H3,(H,22,24)(H,23,29,30)/b21-7+
InChIKey
GDLAONRFGAEGDX-QPSGOUHRSA-N
Compound name
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.09134 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09862 199.8
[M+Na]+ 517.08056 210.4
[M-H]- 493.08406 203.9
[M+NH4]+ 512.12516 207.0
[M+K]+ 533.05450 197.6
[M+H-H2O]+ 477.08860 195.6
[M+HCOO]- 539.08954 214.9
[M+CH3COO]- 553.10519 236.1
[M+Na-2H]- 515.06601 201.6
[M]+ 494.09079 222.5
[M]- 494.09189 222.5
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.