CID 54717580

Schembl13917632

Structural Information

Molecular Formula
C19H21N3O6
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=CC=C3)C(=O)OC)C
InChI
InChI=1S/C19H21N3O6/c1-19(2)18-21-13(14(23)16(25)22(18)7-8-28-19)15(24)20-10-11-5-4-6-12(9-11)17(26)27-3/h4-6,9,23H,7-8,10H2,1-3H3,(H,20,24)
InChIKey
VQLXJCBHXFGJBQ-UHFFFAOYSA-N
Compound name
methyl 3-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

387.14304 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15032 189.3
[M+Na]+ 410.13226 196.8
[M-H]- 386.13576 193.9
[M+NH4]+ 405.17686 198.6
[M+K]+ 426.10620 195.2
[M+H-H2O]+ 370.14030 179.8
[M+HCOO]- 432.14124 204.2
[M+CH3COO]- 446.15689 220.9
[M+Na-2H]- 408.11771 192.6
[M]+ 387.14249 192.6
[M]- 387.14359 192.6
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