CID 165413782

Schembl24854919

Structural Information

Molecular Formula
C29H36FN5O5S
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)CC(C)(C)C(=O)O
InChI
InChI=1S/C29H36FN5O5S/c1-5-39-27(36)23-20(13-35-10-11-40-22-15-34(14-21(22)35)16-29(3,4)28(37)38)32-25(26-31-9-12-41-26)33-24(23)18-7-6-8-19(30)17(18)2/h6-9,12,21-22,24H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,37,38)/t21-,22+,24+/m1/s1
InChIKey
YIHFDYOSRXAARZ-GPXNEJASSA-N
Compound name
3-[(4aR,7aS)-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]-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

585.2421 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.24938 238.5
[M+Na]+ 608.23132 241.8
[M-H]- 584.23482 242.6
[M+NH4]+ 603.27592 237.3
[M+K]+ 624.20526 237.0
[M+H-H2O]+ 568.23936 229.1
[M+HCOO]- 630.24030 236.6
[M+CH3COO]- 644.25595 251.7
[M+Na-2H]- 606.21677 228.7
[M]+ 585.24155 239.0
[M]- 585.24265 239.0
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