CID 165413944

Schembl29725243

Structural Information

Molecular Formula
C28H30ClF2N5O6S
SMILES
CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C(=C(C=C2)F)F)Cl)C3=NC=CS3)CN4CCO[C@@H]5[C@H]4C(=O)N(C5)CC(C)(C)C(=O)O
InChI
InChI=1S/C28H30ClF2N5O6S/c1-4-41-26(38)18-16(11-35-8-9-42-17-12-36(25(37)22(17)35)13-28(2,3)27(39)40)33-23(24-32-7-10-43-24)34-21(18)14-5-6-15(30)20(31)19(14)29/h5-7,10,17,21-22H,4,8-9,11-13H2,1-3H3,(H,33,34)(H,39,40)/t17-,21-,22-/m0/s1
InChIKey
MYMJSOCXABEDBZ-HSQYWUDLSA-N
Compound name
3-[(4aS,7aS)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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

637.15735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.16463 244.8
[M+Na]+ 660.14657 250.3
[M-H]- 636.15007 248.6
[M+NH4]+ 655.19117 242.6
[M+K]+ 676.12051 245.0
[M+H-H2O]+ 620.15461 235.4
[M+HCOO]- 682.15555 238.0
[M+CH3COO]- 696.17120 258.9
[M+Na-2H]- 658.13202 234.0
[M]+ 637.15680 247.8
[M]- 637.15790 247.8
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