PubChemLite - Sulbenicilina (C16H18N2O7S2)

Structural Information

Molecular Formula

SMILES

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

Compound name

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(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]+	415.06282	189.9
[M+Na]+	437.04476	190.4
[M-H]-	413.04826	190.8
[M+NH4]+	432.08936	194.4
[M+K]+	453.01870	191.0
[M+H-H2O]+	397.05280	178.7
[M+HCOO]-	459.05374	191.9
[M+CH3COO]-	473.06939	219.6
[M+Na-2H]-	435.03021	188.6
[M]+	414.05499	200.7
[M]-	414.05609	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.06282

189.9

[M+Na]+

437.04476

190.4

[M-H]-

413.04826

190.8

[M+NH4]+

432.08936

194.4

[M+K]+

453.01870

191.0

[M+H-H2O]+

397.05280

178.7

[M+HCOO]-

459.05374

191.9

[M+CH3COO]-

473.06939

219.6

[M+Na-2H]-

435.03021

188.6

[M]+

414.05499

200.7

[M]-

414.05609

200.7

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

Sulbenicilina

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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