(6r,7s)-3-(carbamoyloxymethyl)-7-methoxy-7-[[2-(6-oxa-2-thiabicyclo[3.1.0]hex-3-en-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C16H17N3O8S2)

Structural Information

Molecular Formula

SMILES

CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC4C(O4)S3

InChI

InChI=1S/C16H17N3O8S2/c1-25-16(18-9(20)3-7-2-8-12(27-8)29-7)13(23)19-10(11(21)22)6(4-26-15(17)24)5-28-14(16)19/h2,8,12,14H,3-5H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t8?,12?,14-,16+/m1/s1

InChIKey

MMPBVDUVMDDRSX-IIBCIYNPSA-N

Compound name

(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-7-[[2-(6-oxa-2-thiabicyclo[3.1.0]hex-3-en-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Related CIDs

2D Structure

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]+	444.052996	183.9
[M+Na]+	466.034938	185.0
[M-H]-	442.038444	186.7
[M+NH4]+	461.079543	183.0
[M+K]+	482.008878	186.0
[M+H-H2O]+	426.042980	173.4
[M+HCOO]-	488.043921	186.4
[M+CH3COO]-	502.059571	231.5
[M+Na-2H]-	464.020386	184.2
[M]+	443.04517142	200.3
[M]-	443.04626858	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.052996

183.9

[M+Na]+

466.034938

185.0

[M-H]-

442.038444

186.7

[M+NH4]+

461.079543

183.0

[M+K]+

482.008878

186.0

[M+H-H2O]+

426.042980

173.4

[M+HCOO]-

488.043921

186.4

[M+CH3COO]-

502.059571

231.5

[M+Na-2H]-

464.020386

184.2

[M]+

443.04517142

200.3

[M]-

443.04626858

200.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(6r,7s)-3-(carbamoyloxymethyl)-7-methoxy-7-[[2-(6-oxa-2-thiabicyclo[3.1.0]hex-3-en-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe