PubChemLite - Almecillin (C13H18N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C

InChI

InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1

InChIKey

QULKGELYPOJSLP-WCABBAIRSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-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]+	331.07808	170.7
[M+Na]+	353.06002	173.2
[M-H]-	329.06352	170.3
[M+NH4]+	348.10462	180.3
[M+K]+	369.03396	172.2
[M+H-H2O]+	313.06806	160.1
[M+HCOO]-	375.06900	175.3
[M+CH3COO]-	389.08465	209.8
[M+Na-2H]-	351.04547	166.9
[M]+	330.07025	182.1
[M]-	330.07135	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.07808

170.7

[M+Na]+

353.06002

173.2

[M-H]-

329.06352

170.3

[M+NH4]+

348.10462

180.3

[M+K]+

369.03396

172.2

[M+H-H2O]+

313.06806

160.1

[M+HCOO]-

375.06900

175.3

[M+CH3COO]-

389.08465

209.8

[M+Na-2H]-

351.04547

166.9

[M]+

330.07025

182.1

[M]-

330.07135

182.1

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

Almecillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe