CID 165414089

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]cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C30H36FN5O5S
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)C6CCC(C6)C(=O)O
InChI
InChI=1S/C30H36FN5O5S/c1-3-40-30(39)25-22(33-27(28-32-9-12-42-28)34-26(25)20-5-4-6-21(31)17(20)2)14-35-10-11-41-24-16-36(15-23(24)35)19-8-7-18(13-19)29(37)38/h4-6,9,12,18-19,23-24,26H,3,7-8,10-11,13-16H2,1-2H3,(H,33,34)(H,37,38)/t18?,19?,23-,24+,26-/m0/s1
InChIKey
HEHPLBNLKYNWLU-PWHYHISISA-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]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2421 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.24938 236.2
[M+Na]+ 620.23132 238.9
[M-H]- 596.23482 244.0
[M+NH4]+ 615.27592 236.2
[M+K]+ 636.20526 234.4
[M+H-H2O]+ 580.23936 227.7
[M+HCOO]- 642.24030 235.4
[M+CH3COO]- 656.25595 239.3
[M+Na-2H]- 618.21677 221.1
[M]+ 597.24155 234.4
[M]- 597.24265 234.4
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.