CID 6454400

Ns00039230

Structural Information

Molecular Formula
C19H18N2O8S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)OC=O)SC1)C(=O)O
InChI
InChI=1S/C19H18N2O8S/c1-10(23)28-7-12-8-30-18-13(17(25)21(18)14(12)19(26)27)20-16(24)15(29-9-22)11-5-3-2-4-6-11/h2-6,9,13,15,18H,7-8H2,1H3,(H,20,24)(H,26,27)/t13-,15-,18-/m1/s1
InChIKey
MSJXQSMNIAQALT-DDUZABMNSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-formyloxy-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

434.0784 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.085676 195.1
[M+Na]+ 457.067618 194.8
[M-H]- 433.071124 197.5
[M+NH4]+ 452.112223 195.4
[M+K]+ 473.041558 197.3
[M+H-H2O]+ 417.075660 179.5
[M+HCOO]- 479.076601 203.2
[M+CH3COO]- 493.092251 229.2
[M+Na-2H]- 455.053066 191.5
[M]+ 434.07785142 207.5
[M]- 434.07894858 207.5
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.