CID 165414113

2-[(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]thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C28H29FN6O5S2
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)C6=NC=C(S6)C(=O)O
InChI
InChI=1S/C28H29FN6O5S2/c1-3-39-27(38)22-18(32-24(25-30-7-10-41-25)33-23(22)16-5-4-6-17(29)15(16)2)12-34-8-9-40-20-14-35(13-19(20)34)28-31-11-21(42-28)26(36)37/h4-7,10-11,19-20,23H,3,8-9,12-14H2,1-2H3,(H,32,33)(H,36,37)/t19-,20+,23-/m0/s1
InChIKey
WPCAHLFZQWFEKP-MZKRTTBSSA-N
Compound name
2-[(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]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1625 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.16978 230.6
[M+Na]+ 635.15172 238.0
[M-H]- 611.15522 238.8
[M+NH4]+ 630.19632 230.2
[M+K]+ 651.12566 232.7
[M+H-H2O]+ 595.15976 224.6
[M+HCOO]- 657.16070 229.9
[M+CH3COO]- 671.17635 235.2
[M+Na-2H]- 633.13717 219.3
[M]+ 612.16195 234.2
[M]- 612.16305 234.2
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.