CID 12906742

Schembl4719983

Structural Information

Molecular Formula

C₁₁H₁₄N₆O₄S₂

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(N)OC)SC2)C(=O)O

InChI

InChI=1S/C11H14N6O4S2/c1-16-10(13-14-15-16)23-4-5-3-22-9-11(12,21-2)8(20)17(9)6(5)7(18)19/h9H,3-4,12H2,1-2H3,(H,18,19)/t9-,11+/m1/s1

InChIKey

AWLHMVCXSDTTJN-KOLCDFICSA-N

Compound name

(6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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: 14
Patents: 358.0518 Da
Monoisotopic Mass: -3.6
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]+	359.059076	172.5
[M+Na]+	381.041018	178.6
[M-H]-	357.044524	170.9
[M+NH4]+	376.085623	176.2
[M+K]+	397.014958	177.5
[M+H-H2O]+	341.049060	159.8
[M+HCOO]-	403.050001	175.4
[M+CH3COO]-	417.065651	213.2
[M+Na-2H]-	379.026466	170.7
[M]+	358.05125142	184.2
[M]-	358.05234858	184.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe