CID 54717455

Schembl13917440

Structural Information

Molecular Formula
C22H25FN4O6
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4[C@H](CCC4=O)CO)C
InChI
InChI=1S/C22H25FN4O6/c1-22(2)21-25-17(18(30)20(32)26(21)7-8-33-22)19(31)24-10-12-3-4-13(23)9-15(12)27-14(11-28)5-6-16(27)29/h3-4,9,14,28,30H,5-8,10-11H2,1-2H3,(H,24,31)/t14-/m1/s1
InChIKey
JCQGPQRJHNEVMO-CQSZACIVSA-N
Compound name
N-[[4-fluoro-2-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]phenyl]methyl]-3-hydroxy-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

11
Patents

460.1758 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.18308 208.4
[M+Na]+ 483.16502 215.9
[M-H]- 459.16852 212.5
[M+NH4]+ 478.20962 214.5
[M+K]+ 499.13896 211.8
[M+H-H2O]+ 443.17306 197.9
[M+HCOO]- 505.17400 218.4
[M+CH3COO]- 519.18965 233.8
[M+Na-2H]- 481.15047 205.8
[M]+ 460.17525 207.9
[M]- 460.17635 207.9
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.