CID 21117874

Ns00057967

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₆S

SMILES

CC(=O)OCC1=C(N2[C@H]([C@](C2=O)(N)OC)SC1)C(=O)O

InChI

InChI=1S/C11H14N2O6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)/t10-,11+/m0/s1

InChIKey

RFTYZLNBEGIZRP-WDEREUQCSA-N

Compound name

(6S,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-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: 302.05725 Da
Monoisotopic Mass: -3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.064526	163.3
[M+Na]+	325.046468	167.2
[M-H]-	301.049974	163.5
[M+NH4]+	320.091073	172.0
[M+K]+	341.020408	169.4
[M+H-H2O]+	285.054510	151.7
[M+HCOO]-	347.055451	173.3
[M+CH3COO]-	361.071101	204.8
[M+Na-2H]-	323.031916	162.8
[M]+	302.05670142	175.1
[M]-	302.05779858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.