CID 165413809

Schembl29725226

Structural Information

Molecular Formula
C27H28ClF2N5O6S
SMILES
CC(C)(CN1C[C@H]2[C@@H](C1=O)N(CCO2)CC3=C([C@@H](N=C(N3)C4=NC=CS4)C5=C(C(=C(C=C5)F)F)Cl)C(=O)OC)C(=O)O
InChI
InChI=1S/C27H28ClF2N5O6S/c1-27(2,26(38)39)12-35-11-16-21(24(35)36)34(7-8-41-16)10-15-17(25(37)40-3)20(13-4-5-14(29)19(30)18(13)28)33-22(32-15)23-31-6-9-42-23/h4-6,9,16,20-21H,7-8,10-12H2,1-3H3,(H,32,33)(H,38,39)/t16-,20-,21-/m0/s1
InChIKey
OPUFVXRDRPCNFZ-NDXORKPFSA-N
Compound name
3-[(4aS,7aS)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxo-3,4a,7,7a-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

623.14166 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.14894 241.1
[M+Na]+ 646.13088 247.0
[M-H]- 622.13438 245.0
[M+NH4]+ 641.17548 239.5
[M+K]+ 662.10482 241.9
[M+H-H2O]+ 606.13892 231.9
[M+HCOO]- 668.13986 234.6
[M+CH3COO]- 682.15551 256.2
[M+Na-2H]- 644.11633 230.6
[M]+ 623.14111 243.8
[M]- 623.14221 243.8
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