CID 54717575

Schembl13917626

Structural Information

Molecular Formula
C17H19N3O5
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=C(C=C3)O)C
InChI
InChI=1S/C17H19N3O5/c1-17(2)16-19-12(13(22)15(24)20(16)7-8-25-17)14(23)18-9-10-3-5-11(21)6-4-10/h3-6,21-22H,7-9H2,1-2H3,(H,18,23)
InChIKey
DTMWBOUGJGGBJI-UHFFFAOYSA-N
Compound name
3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

345.13248 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13976 180.0
[M+Na]+ 368.12170 188.3
[M-H]- 344.12520 183.5
[M+NH4]+ 363.16630 190.6
[M+K]+ 384.09564 185.4
[M+H-H2O]+ 328.12974 171.0
[M+HCOO]- 390.13068 194.7
[M+CH3COO]- 404.14633 210.8
[M+Na-2H]- 366.10715 184.6
[M]+ 345.13193 180.8
[M]- 345.13303 180.8
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