CID 170454265

2-[(3r,4r)-3-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C16H17N3O6S
SMILES
CC(=C(C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)S)C=O
InChI
InChI=1S/C16H17N3O6S/c1-7(6-20)12(16(24)25)19-14(23)11(15(19)26)18-13(22)10(17)8-2-4-9(21)5-3-8/h2-6,10-11,15,21,26H,17H2,1H3,(H,18,22)(H,24,25)/t10-,11-,15-/m1/s1
InChIKey
BSEJJVWBJQLNQH-UEKVPHQBSA-N
Compound name
2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.0838 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.091076 193.1
[M+Na]+ 402.073018 192.7
[M-H]- 378.076524 193.6
[M+NH4]+ 397.117623 193.7
[M+K]+ 418.046958 193.7
[M+H-H2O]+ 362.081060 177.3
[M+HCOO]- 424.082001 201.0
[M+CH3COO]- 438.097651 221.6
[M+Na-2H]- 400.058466 184.7
[M]+ 379.08325142 199.8
[M]- 379.08434858 199.8
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

No patent data available for this compound.