PubChemLite - Hetacillin (C19H23N3O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)O)C

InChI

InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1

InChIKey

DXVUYOAEDJXBPY-NFFDBFGFSA-N

Compound name

(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-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]+	390.14821	190.7
[M+Na]+	412.13015	194.6
[M+NH4]+	407.17475	194.2
[M+K]+	428.10409	191.0
[M-H]-	388.13365	188.2
[M+Na-2H]-	410.11560	191.2
[M]+	389.14038	189.7
[M]-	389.14148	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.14821

190.7

[M+Na]+

412.13015

194.6

[M+NH4]+

407.17475

194.2

[M+K]+

428.10409

191.0

[M-H]-

388.13365

188.2

[M+Na-2H]-

410.11560

191.2

[M]+

389.14038

189.7

[M]-

389.14148

189.7

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

Hetacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe