Ticarcillin (C15H16N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C

InChI

InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

InChIKey

OHKOGUYZJXTSFX-KZFFXBSXSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]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]+	385.052256	185.3
[M+Na]+	407.034198	186.1
[M-H]-	383.037704	187.3
[M+NH4]+	402.078803	193.2
[M+K]+	423.008138	187.0
[M+H-H2O]+	367.042240	175.5
[M+HCOO]-	429.043181	188.7
[M+CH3COO]-	443.058831	215.6
[M+Na-2H]-	405.019646	179.7
[M]+	384.04443142	196.2
[M]-	384.04552858	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.052256

185.3

[M+Na]+

407.034198

186.1

[M-H]-

383.037704

187.3

[M+NH4]+

402.078803

193.2

[M+K]+

423.008138

187.0

[M+H-H2O]+

367.042240

175.5

[M+HCOO]-

429.043181

188.7

[M+CH3COO]-

443.058831

215.6

[M+Na-2H]-

405.019646

179.7

[M]+

384.04443142

196.2

[M]-

384.04552858

196.2

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

Ticarcillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe