CID 509052

Schembl23555589

Structural Information

Molecular Formula
C29H31ClF3N5O5
SMILES
CC(C)(C)OC(=O)N1CC2C(C1)OCCN2CC3=C([C@@H](N=C(N3)C4=C(C=C(C=N4)F)F)C5=C(C=C(C=C5)F)Cl)C(=O)OC
InChI
InChI=1S/C29H31ClF3N5O5/c1-29(2,3)43-28(40)38-13-21-22(14-38)42-8-7-37(21)12-20-23(27(39)41-4)24(17-6-5-15(31)9-18(17)30)36-26(35-20)25-19(33)10-16(32)11-34-25/h5-6,9-11,21-22,24H,7-8,12-14H2,1-4H3,(H,35,36)/t21?,22?,24-/m0/s1
InChIKey
JKDXYSDMDVQBHJ-IWAAJCSBSA-N
Compound name
tert-butyl 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

621.1966 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.20388 250.0
[M+Na]+ 644.18582 256.1
[M-H]- 620.18932 252.5
[M+NH4]+ 639.23042 246.3
[M+K]+ 660.15976 249.6
[M+H-H2O]+ 604.19386 234.7
[M+HCOO]- 666.19480 245.3
[M+CH3COO]- 680.21045 259.9
[M+Na-2H]- 642.17127 240.7
[M]+ 621.19605 249.1
[M]- 621.19715 249.1
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