PubChemLite - Azidocillin (C16H17N5O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N=[N+]=[N-])C(=O)O)C

InChI

InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1

InChIKey

ODFHGIPNGIAMDK-NJBDSQKTSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-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]+	376.10741	184.1
[M+Na]+	398.08935	184.5
[M-H]-	374.09285	189.8
[M+NH4]+	393.13395	191.0
[M+K]+	414.06329	181.0
[M+H-H2O]+	358.09739	173.8
[M+HCOO]-	420.09833	200.0
[M+CH3COO]-	434.11398	220.4
[M+Na-2H]-	396.07480	186.0
[M]+	375.09958	190.1
[M]-	375.10068	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.10741

184.1

[M+Na]+

398.08935

184.5

[M-H]-

374.09285

189.8

[M+NH4]+

393.13395

191.0

[M+K]+

414.06329

181.0

[M+H-H2O]+

358.09739

173.8

[M+HCOO]-

420.09833

200.0

[M+CH3COO]-

434.11398

220.4

[M+Na-2H]-

396.07480

186.0

[M]+

375.09958

190.1

[M]-

375.10068

190.1

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

Azidocillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe