CID 6452428

51818-85-0

Structural Information

Molecular Formula
C18H18N2O7S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)SC1)C(=O)O
InChI
InChI=1S/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-12(16(24)20(17)13(11)18(25)26)19-15(23)14(22)10-5-3-2-4-6-10/h2-6,12,14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)/t12-,14-,17-/m1/s1
InChIKey
CNAGMNMBHMQZPF-SUYBPPKGSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-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

406.08347 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09075 192.3
[M+Na]+ 429.07269 194.4
[M+NH4]+ 424.11729 191.3
[M+K]+ 445.04663 192.9
[M-H]- 405.07619 188.3
[M+Na-2H]- 427.05814 189.9
[M]+ 406.08292 190.0
[M]- 406.08402 190.0
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.