CID 165413847

Schembl24855568

Structural Information

Molecular Formula
C27H31ClFN5O5S
SMILES
CC(C)(CN1C[C@@H]2[C@H](C1)OCCN2CC3=C([C@@H](N=C(N3)C4=NC=CS4)C5=C(C(=CC=C5)F)Cl)C(=O)OC)C(=O)O
InChI
InChI=1S/C27H31ClFN5O5S/c1-27(2,26(36)37)14-33-12-18-19(13-33)39-9-8-34(18)11-17-20(25(35)38-3)22(15-5-4-6-16(29)21(15)28)32-23(31-17)24-30-7-10-40-24/h4-7,10,18-19,22H,8-9,11-14H2,1-3H3,(H,31,32)(H,36,37)/t18-,19+,22+/m1/s1
InChIKey
SDZYXIIRAZEVIC-DXIQSLLYSA-N
Compound name
3-[(4aR,7aS)-4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-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

591.1719 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.17918 235.3
[M+Na]+ 614.16112 239.9
[M-H]- 590.16462 239.8
[M+NH4]+ 609.20572 234.8
[M+K]+ 630.13506 234.9
[M+H-H2O]+ 574.16916 226.1
[M+HCOO]- 636.17010 229.6
[M+CH3COO]- 650.18575 238.5
[M+Na-2H]- 612.14657 226.0
[M]+ 591.17135 237.3
[M]- 591.17245 237.3
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