CID 170454148

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

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
CC(=C(C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)[C@@H](C2=CC=CC=C2)N)S)C=O
InChI
InChI=1S/C16H17N3O5S/c1-8(7-20)12(16(23)24)19-14(22)11(15(19)25)18-13(21)10(17)9-5-3-2-4-6-9/h2-7,10-11,15,25H,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1
InChIKey
ANBTWBQBTMBPGL-UEKVPHQBSA-N
Compound name
2-[(3R,4R)-3-[[(2R)-2-amino-2-phenylacetyl]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

363.0889 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.096176 189.8
[M+Na]+ 386.078118 189.6
[M-H]- 362.081624 191.5
[M+NH4]+ 381.122723 191.7
[M+K]+ 402.052058 190.5
[M+H-H2O]+ 346.086160 173.9
[M+HCOO]- 408.087101 199.1
[M+CH3COO]- 422.102751 219.9
[M+Na-2H]- 384.063566 182.3
[M]+ 363.08835142 196.7
[M]- 363.08944858 196.7
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.