CID 165413943

Ethyl (4s)-6-[[(4as,7ar)-6-methylsulfonyl-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
C25H30FN5O5S2
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)S(=O)(=O)C
InChI
InChI=1S/C25H30FN5O5S2/c1-4-35-25(32)21-18(12-30-9-10-36-20-14-31(13-19(20)30)38(3,33)34)28-23(24-27-8-11-37-24)29-22(21)16-6-5-7-17(26)15(16)2/h5-8,11,19-20,22H,4,9-10,12-14H2,1-3H3,(H,28,29)/t19-,20+,22-/m0/s1
InChIKey
JKOSAJLUMNGCRQ-VWPQPMDRSA-N
Compound name
ethyl (4S)-6-[[(4aS,7aR)-6-methylsulfonyl-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

563.16724 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.17452 228.3
[M+Na]+ 586.15646 235.1
[M-H]- 562.15996 233.8
[M+NH4]+ 581.20106 229.6
[M+K]+ 602.13040 229.7
[M+H-H2O]+ 546.16450 220.9
[M+HCOO]- 608.16544 226.4
[M+CH3COO]- 622.18109 232.9
[M+Na-2H]- 584.14191 221.0
[M]+ 563.16669 230.5
[M]- 563.16779 230.5
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.