Pivmecillinam (C21H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C

InChI

InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1

InChIKey

NPGNOVNWUSPMDP-HLLBOEOZSA-N

Compound name

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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]+	440.221356	204.7
[M+Na]+	462.203298	203.4
[M-H]-	438.206804	209.4
[M+NH4]+	457.247903	209.4
[M+K]+	478.177238	208.0
[M+H-H2O]+	422.211340	192.6
[M+HCOO]-	484.212281	210.6
[M+CH3COO]-	498.227931	232.1
[M+Na-2H]-	460.188746	199.8
[M]+	439.21353142	212.5
[M]-	439.21462858	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.221356

204.7

[M+Na]+

462.203298

203.4

[M-H]-

438.206804

209.4

[M+NH4]+

457.247903

209.4

[M+K]+

478.177238

208.0

[M+H-H2O]+

422.211340

192.6

[M+HCOO]-

484.212281

210.6

[M+CH3COO]-

498.227931

232.1

[M+Na-2H]-

460.188746

199.8

[M]+

439.21353142

212.5

[M]-

439.21462858

212.5

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

Pivmecillinam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe