CID 101700650

2,2-dimethylpropanoyloxymethyl (4r,5r,6s)-3-[[(6s)-6,7-dihydro-5h-pyrrolo[1,2-a]imidazol-6-yl]sulfanyl]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Structural Information

Molecular Formula
C22H29N3O6S
SMILES
C[C@@H]1[C@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC4=NC=CN4C3)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O
InChI
InChI=1S/C22H29N3O6S/c1-11-16-15(12(2)26)19(27)25(16)17(20(28)30-10-31-21(29)22(3,4)5)18(11)32-13-8-14-23-6-7-24(14)9-13/h6-7,11-13,15-16,26H,8-10H2,1-5H3/t11-,12-,13+,15-,16+/m1/s1
InChIKey
SVIXKYNOOFZUFA-QUEVPRLRSA-N
Compound name
2,2-dimethylpropanoyloxymethyl (4R,5R,6S)-3-[[(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.1777 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.18498 213.1
[M+Na]+ 486.16692 215.6
[M-H]- 462.17042 216.9
[M+NH4]+ 481.21152 218.4
[M+K]+ 502.14086 217.7
[M+H-H2O]+ 446.17496 203.9
[M+HCOO]- 508.17590 218.4
[M+CH3COO]- 522.19155 233.3
[M+Na-2H]- 484.15237 203.9
[M]+ 463.17715 229.6
[M]- 463.17825 229.6
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.