CID 56840895

(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Structural Information

Molecular Formula
C21H25N3O7S
SMILES
CC1C(OC(=O)O1)COC(=O)[C@H]2C(S[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](C4=CC=CC=C4)N)(C)C
InChI
InChI=1S/C21H25N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,10,12-15,18H,9,22H2,1-3H3,(H,23,25)/t10?,12?,13-,14-,15+,18-/m1/s1
InChIKey
ZFTFOLSPOCLIOV-TYLOQIPVSA-N
Compound name
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.14133 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.14861 211.2
[M+Na]+ 486.13055 211.2
[M+NH4]+ 481.17515 211.5
[M+K]+ 502.10449 212.0
[M-H]- 462.13405 211.5
[M+Na-2H]- 484.11600 207.9
[M]+ 463.14078 210.0
[M]- 463.14188 210.0
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

No patent data available for this compound.