3-(carbamoyloxymethyl)-2-[3-methoxy-2,4-dioxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-4-sulfanylbut-2-enoic acid (C16H17N3O8S2)

Structural Information

Molecular Formula

SMILES

COC1(C(=O)N(C1=O)C(=C(COC(=O)N)CS)C(=O)O)NC(=O)CC2=CC=CS2

InChI

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

InChIKey

FIBZKLZUFVNVKU-UHFFFAOYSA-N

Compound name

3-(carbamoyloxymethyl)-2-[3-methoxy-2,4-dioxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-4-sulfanylbut-2-enoic 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	200.4
[M+Na]+	466.034938	197.7
[M-H]-	442.038444	200.8
[M+NH4]+	461.079543	202.0
[M+K]+	482.008878	199.2
[M+H-H2O]+	426.042980	186.5
[M+HCOO]-	488.043921	204.9
[M+CH3COO]-	502.059571	228.1
[M+Na-2H]-	464.020386	194.0
[M]+	443.04517142	212.0
[M]-	443.04626858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.052996

200.4

[M+Na]+

466.034938

197.7

[M-H]-

442.038444

200.8

[M+NH4]+

461.079543

202.0

[M+K]+

482.008878

199.2

[M+H-H2O]+

426.042980

186.5

[M+HCOO]-

488.043921

204.9

[M+CH3COO]-

502.059571

228.1

[M+Na-2H]-

464.020386

194.0

[M]+

443.04517142

212.0

[M]-

443.04626858

212.0

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

3-(carbamoyloxymethyl)-2-[3-methoxy-2,4-dioxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-4-sulfanylbut-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe