Schembl11578871 (C16H16N2O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)S(=O)C1)C(=O)O

InChI

InChI=1S/C16H16N2O7S2/c1-8(19)25-6-9-7-27(24)15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-26-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-,27?/m1/s1

InChIKey

MLQLSIRQWYXEAJ-YCHFHVTJSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-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	186.6
[M+Na]+	435.029118	187.7
[M-H]-	411.032624	189.2
[M+NH4]+	430.073723	190.3
[M+K]+	451.003058	188.0
[M+H-H2O]+	395.037160	173.3
[M+HCOO]-	457.038101	191.7
[M+CH3COO]-	471.053751	222.3
[M+Na-2H]-	433.014566	181.8
[M]+	412.03935142	199.4
[M]-	412.04044858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.047176

186.6

[M+Na]+

435.029118

187.7

[M-H]-

411.032624

189.2

[M+NH4]+

430.073723

190.3

[M+K]+

451.003058

188.0

[M+H-H2O]+

395.037160

173.3

[M+HCOO]-

457.038101

191.7

[M+CH3COO]-

471.053751

222.3

[M+Na-2H]-

433.014566

181.8

[M]+

412.03935142

199.4

[M]-

412.04044858

199.4

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

Schembl11578871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe