Bacampicillin (C21H27N3O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C

InChI

InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1

InChIKey

PFOLLRNADZZWEX-FFGRCDKISA-N

Compound name

1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-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]+	466.164256	212.4
[M+Na]+	488.146198	211.0
[M-H]-	464.149704	215.8
[M+NH4]+	483.190803	215.7
[M+K]+	504.120138	214.5
[M+H-H2O]+	448.154240	199.0
[M+HCOO]-	510.155181	220.8
[M+CH3COO]-	524.170831	238.8
[M+Na-2H]-	486.131646	205.9
[M]+	465.15643142	225.5
[M]-	465.15752858	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.164256

212.4

[M+Na]+

488.146198

211.0

[M-H]-

464.149704

215.8

[M+NH4]+

483.190803

215.7

[M+K]+

504.120138

214.5

[M+H-H2O]+

448.154240

199.0

[M+HCOO]-

510.155181

220.8

[M+CH3COO]-

524.170831

238.8

[M+Na-2H]-

486.131646

205.9

[M]+

465.15643142

225.5

[M]-

465.15752858

225.5

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

Bacampicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe