CID 170454562

3-(carbamoyloxymethyl)-2-[(3s,4r)-3-methoxy-2-oxo-4-sulfanyl-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C16H17N3O8S2
SMILES
CO[C@@]1([C@H](N(C1=O)C(=C(COC(=O)N)C=O)C(=O)O)S)NC(=O)CC2=CC=CS2
InChI
InChI=1S/C16H17N3O8S2/c1-26-16(18-10(21)5-9-3-2-4-29-9)13(24)19(14(16)28)11(12(22)23)8(6-20)7-27-15(17)25/h2-4,6,14,28H,5,7H2,1H3,(H2,17,25)(H,18,21)(H,22,23)/t14-,16+/m1/s1
InChIKey
FRQBZORLNVDMQQ-ZBFHGGJFSA-N
Compound name
3-(carbamoyloxymethyl)-2-[(3S,4R)-3-methoxy-2-oxo-4-sulfanyl-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.04572 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.052996 200.4
[M+Na]+ 466.034938 197.7
[M-H]- 442.038444 200.8
[M+NH4]+ 461.079543 202.0
[M+K]+ 482.008878 199.2
[M+H-H2O]+ 426.042980 186.5
[M+HCOO]- 488.043921 204.9
[M+CH3COO]- 502.059571 228.1
[M+Na-2H]- 464.020386 194.0
[M]+ 443.04517142 212.0
[M]- 443.04626858 212.0
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.