CID 165414032

Ethyl (4s)-6-[[(4as,7ar)-6-acetyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]methyl]-4-(3-fluoro-2-methyl-phenyl)-2-thiazol-2-yl-1,4-dihydropyrimidine-5-carboxylate

Structural Information

Molecular Formula
C26H30FN5O4S
SMILES
CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C(=CC=C2)F)C)C3=NC=CS3)CN4CCO[C@H]5[C@@H]4CN(C5)C(=O)C
InChI
InChI=1S/C26H30FN5O4S/c1-4-35-26(34)22-19(12-31-9-10-36-21-14-32(16(3)33)13-20(21)31)29-24(25-28-8-11-37-25)30-23(22)17-6-5-7-18(27)15(17)2/h5-8,11,20-21,23H,4,9-10,12-14H2,1-3H3,(H,29,30)/t20-,21+,23-/m0/s1
InChIKey
WSPWWZFVMCZBMD-XJUOHMSHSA-N
Compound name
ethyl (4S)-6-[[(4aS,7aR)-6-acetyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.20026 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.20754 225.5
[M+Na]+ 550.18948 231.2
[M-H]- 526.19298 231.2
[M+NH4]+ 545.23408 227.5
[M+K]+ 566.16342 225.7
[M+H-H2O]+ 510.19752 215.3
[M+HCOO]- 572.19846 227.5
[M+CH3COO]- 586.21411 230.2
[M+Na-2H]- 548.17493 214.8
[M]+ 527.19971 225.8
[M]- 527.20081 225.8
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

No patent data available for this compound.