CID 193232

Wybutoxine

Structural Information

Molecular Formula
C16H20N6O7
SMILES
CC1=C(N2C(=O)C3=C(N=CN3)N(C2=N1)C)CC(C(C(=O)OC)NC(=O)OC)OO
InChI
InChI=1S/C16H20N6O7/c1-7-8(5-9(29-26)10(14(24)27-3)20-16(25)28-4)22-13(23)11-12(18-6-17-11)21(2)15(22)19-7/h6,9-10,26H,5H2,1-4H3,(H,17,18)(H,20,25)
InChIKey
FRYWGCQTDZARGT-UHFFFAOYSA-N
Compound name
methyl 4-(4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-(methoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

408.13934 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14662 189.4
[M+Na]+ 431.12856 198.3
[M-H]- 407.13206 188.7
[M+NH4]+ 426.17316 197.6
[M+K]+ 447.10250 196.9
[M+H-H2O]+ 391.13660 181.6
[M+HCOO]- 453.13754 204.7
[M+CH3COO]- 467.15319 222.1
[M+Na-2H]- 429.11401 189.5
[M]+ 408.13879 198.8
[M]- 408.13989 198.8
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

patents stripe