Sulbenicillin (C16H18N2O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1

InChIKey

JETQIUPBHQNHNZ-NJBDSQKTSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-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]+	415.062816	189.9
[M+Na]+	437.044758	190.4
[M-H]-	413.048264	190.8
[M+NH4]+	432.089363	194.4
[M+K]+	453.018698	191.0
[M+H-H2O]+	397.052800	178.7
[M+HCOO]-	459.053741	191.9
[M+CH3COO]-	473.069391	219.6
[M+Na-2H]-	435.030206	188.6
[M]+	414.05499142	200.7
[M]-	414.05608858	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.062816

189.9

[M+Na]+

437.044758

190.4

[M-H]-

413.048264

190.8

[M+NH4]+

432.089363

194.4

[M+K]+

453.018698

191.0

[M+H-H2O]+

397.052800

178.7

[M+HCOO]-

459.053741

191.9

[M+CH3COO]-

473.069391

219.6

[M+Na-2H]-

435.030206

188.6

[M]+

414.05499142

200.7

[M]-

414.05608858

200.7

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

Sulbenicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe