CID 165413798

Schembl29725228

Structural Information

Molecular Formula
C28H31ClFN5O6S
SMILES
CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)CN4CCO[C@@H]5[C@H]4C(=O)N(C5)CC(C)(C)C(=O)O
InChI
InChI=1S/C28H31ClFN5O6S/c1-4-40-26(37)20-18(12-34-8-9-41-19-13-35(25(36)22(19)34)14-28(2,3)27(38)39)32-23(24-31-7-10-42-24)33-21(20)16-6-5-15(30)11-17(16)29/h5-7,10-11,19,21-22H,4,8-9,12-14H2,1-3H3,(H,32,33)(H,38,39)/t19-,21-,22-/m0/s1
InChIKey
HBEZGYXMLVKZRA-BVSLBCMMSA-N
Compound name
3-[(4aS,7aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-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

619.16675 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.17403 241.6
[M+Na]+ 642.15597 246.3
[M-H]- 618.15947 246.4
[M+NH4]+ 637.20057 240.0
[M+K]+ 658.12991 241.5
[M+H-H2O]+ 602.16401 232.8
[M+HCOO]- 664.16495 235.9
[M+CH3COO]- 678.18060 255.1
[M+Na-2H]- 640.14142 231.9
[M]+ 619.16620 245.0
[M]- 619.16730 245.0
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