Schembl11461975 (C16H16N2O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC=CS3)O)SC1)C(=O)O

InChI

InChI=1S/C16H16N2O7S2/c1-7(19)25-5-8-6-27-15-10(14(22)18(15)11(8)16(23)24)17-13(21)12(20)9-3-2-4-26-9/h2-4,10,12,15,20H,5-6H2,1H3,(H,17,21)(H,23,24)/t10-,12?,15-/m1/s1

InChIKey

BUHWWDOWWSCXKM-KCOKAVLFSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-thiophen-2-ylacetyl)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	187.7
[M+Na]+	435.029118	186.9
[M-H]-	411.032624	188.7
[M+NH4]+	430.073723	190.4
[M+K]+	451.003058	187.8
[M+H-H2O]+	395.037160	174.4
[M+HCOO]-	457.038101	190.2
[M+CH3COO]-	471.053751	220.6
[M+Na-2H]-	433.014566	182.4
[M]+	412.03935142	198.5
[M]-	412.04044858	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.047176

187.7

[M+Na]+

435.029118

186.9

[M-H]-

411.032624

188.7

[M+NH4]+

430.073723

190.4

[M+K]+

451.003058

187.8

[M+H-H2O]+

395.037160

174.4

[M+HCOO]-

457.038101

190.2

[M+CH3COO]-

471.053751

220.6

[M+Na-2H]-

433.014566

182.4

[M]+

412.03935142

198.5

[M]-

412.04044858

198.5

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

Schembl11461975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe