(6r,7r)-3-(acetyloxymethyl)-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 (C16H16N2O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC4C(O4)S3)SC1)C(=O)O

InChI

InChI=1S/C16H16N2O7S2/c1-6(19)24-4-7-5-26-14-11(13(21)18(14)12(7)15(22)23)17-10(20)3-8-2-9-16(25-9)27-8/h2,9,11,14,16H,3-5H2,1H3,(H,17,20)(H,22,23)/t9?,11-,14-,16?/m1/s1

InChIKey

VPSFBTHSAMYRQE-CMLLQHBGSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-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]+	413.047176	177.5
[M+Na]+	435.029118	180.1
[M-H]-	411.032624	181.6
[M+NH4]+	430.073723	177.2
[M+K]+	451.003058	180.0
[M+H-H2O]+	395.037160	166.2
[M+HCOO]-	457.038101	180.6
[M+CH3COO]-	471.053751	225.2
[M+Na-2H]-	433.014566	175.6
[M]+	412.03935142	193.7
[M]-	412.04044858	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.047176

177.5

[M+Na]+

435.029118

180.1

[M-H]-

411.032624

181.6

[M+NH4]+

430.073723

177.2

[M+K]+

451.003058

180.0

[M+H-H2O]+

395.037160

166.2

[M+HCOO]-

457.038101

180.6

[M+CH3COO]-

471.053751

225.2

[M+Na-2H]-

433.014566

175.6

[M]+

412.03935142

193.7

[M]-

412.04044858

193.7

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

(6r,7r)-3-(acetyloxymethyl)-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