CID 165414114

3-[[(4as,7ar)-4-[[(4s)-5-ethoxycarbonyl-4-(3-fluoro-2-methyl-phenyl)-2-thiazol-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-1-methyl-cyclobutanecarboxylic acid

Structural Information

Molecular Formula
C30H36FN5O7S2
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)C6CC(C6)(C)C(=O)O
InChI
InChI=1S/C30H36FN5O7S2/c1-4-42-28(37)24-21(33-26(27-32-8-11-44-27)34-25(24)19-6-5-7-20(31)17(19)2)14-35-9-10-43-23-16-36(15-22(23)35)45(40,41)18-12-30(3,13-18)29(38)39/h5-8,11,18,22-23,25H,4,9-10,12-16H2,1-3H3,(H,33,34)(H,38,39)/t18?,22-,23+,25-,30?/m0/s1
InChIKey
OAUVUBZSJYXDGZ-QAIMLYCTSA-N
Compound name
3-[[(4aS,7aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-1-methylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.20404 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.21132 240.4
[M+Na]+ 684.19326 240.0
[M-H]- 660.19676 244.9
[M+NH4]+ 679.23786 231.5
[M+K]+ 700.16720 240.2
[M+H-H2O]+ 644.20130 227.3
[M+HCOO]- 706.20224 232.8
[M+CH3COO]- 720.21789 261.3
[M+Na-2H]- 682.17871 232.2
[M]+ 661.20349 249.4
[M]- 661.20459 249.4
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.