CID 3065149

Boxazomycin a

Structural Information

Molecular Formula
C14H12N4O5
SMILES
CC1=CC(=C(C2=C1OC(=N2)C3=NC(=NC=C3O)CO)C(=O)N)O
InChI
InChI=1S/C14H12N4O5/c1-5-2-6(20)9(13(15)22)11-12(5)23-14(18-11)10-7(21)3-16-8(4-19)17-10/h2-3,19-21H,4H2,1H3,(H2,15,22)
InChIKey
DPUXBYFNGWRIKJ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[5-hydroxy-2-(hydroxymethyl)pyrimidin-4-yl]-7-methyl-1,3-benzoxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

316.08078 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08806 171.4
[M+Na]+ 339.07000 182.7
[M-H]- 315.07350 173.9
[M+NH4]+ 334.11460 181.3
[M+K]+ 355.04394 178.9
[M+H-H2O]+ 299.07804 163.2
[M+HCOO]- 361.07898 188.7
[M+CH3COO]- 375.09463 204.0
[M+Na-2H]- 337.05545 174.1
[M]+ 316.08023 174.8
[M]- 316.08133 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe