CID 164897259

Schembl29725229

Structural Information

Molecular Formula
C29H34FN5O6S
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(C)(C)C(=O)O
InChI
InChI=1S/C29H34FN5O6S/c1-5-40-26(36)22-19(13-34-10-11-41-21-15-35(14-20(21)34)27(37)29(3,4)28(38)39)32-24(25-31-9-12-42-25)33-23(22)17-7-6-8-18(30)16(17)2/h6-9,12,20-21,23H,5,10-11,13-15H2,1-4H3,(H,32,33)(H,38,39)/t20-,21+,23+/m1/s1
InChIKey
TVBVZUKTORULPF-GIWBLDEGSA-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-dimethyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

599.2214 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.22868 238.9
[M+Na]+ 622.21062 241.7
[M-H]- 598.21412 243.3
[M+NH4]+ 617.25522 236.8
[M+K]+ 638.18456 238.0
[M+H-H2O]+ 582.21866 230.1
[M+HCOO]- 644.21960 236.4
[M+CH3COO]- 658.23525 253.8
[M+Na-2H]- 620.19607 229.0
[M]+ 599.22085 239.6
[M]- 599.22195 239.6
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