CID 170455067

(6r,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-8-oxo-3-[(e)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O
InChI
InChI=1S/C18H19N3O4S/c1-2-6-11-9-26-17-13(16(23)21(17)14(11)18(24)25)20-15(22)12(19)10-7-4-3-5-8-10/h2-8,12-13,17H,9,19H2,1H3,(H,20,22)(H,24,25)/b6-2+/t12-,13-,17-/m1/s1
InChIKey
LFTUSQYCWKKBRK-RYDITOTCSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.10962 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.116896 188.6
[M+Na]+ 396.098838 189.8
[M-H]- 372.102344 191.0
[M+NH4]+ 391.143443 191.8
[M+K]+ 412.072778 189.0
[M+H-H2O]+ 356.106880 173.2
[M+HCOO]- 418.107821 197.7
[M+CH3COO]- 432.123471 221.9
[M+Na-2H]- 394.084286 184.8
[M]+ 373.10907142 195.1
[M]- 373.11016858 195.1
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.