CID 170456206

(2s)-2-[2,4-dioxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methyl-3-sulfanylbutanoic acid

Structural Information

Molecular Formula
C16H18N2O5S
SMILES
CC(C)([C@H](C(=O)O)N1C(=O)C(C1=O)NC(=O)CC2=CC=CC=C2)S
InChI
InChI=1S/C16H18N2O5S/c1-16(2,24)12(15(22)23)18-13(20)11(14(18)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,24H,8H2,1-2H3,(H,17,19)(H,22,23)/t12-/m0/s1
InChIKey
YFNZXUAGMWNCQY-LBPRGKRZSA-N
Compound name
(2S)-2-[2,4-dioxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.09363 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.100906 181.7
[M+Na]+ 373.082848 183.5
[M-H]- 349.086354 184.4
[M+NH4]+ 368.127453 185.3
[M+K]+ 389.056788 184.4
[M+H-H2O]+ 333.090890 167.2
[M+HCOO]- 395.091831 191.5
[M+CH3COO]- 409.107481 214.9
[M+Na-2H]- 371.068296 178.4
[M]+ 350.09308142 192.0
[M]- 350.09417858 192.0
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.