PubChemLite - Cefaloram (C18H18N2O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O

InChI

InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1

InChIKey

GOFCPYKUMJBHBH-RHSMWYFYSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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]+	391.09584	186.8
[M+Na]+	413.07778	188.2
[M-H]-	389.08128	189.7
[M+NH4]+	408.12238	189.6
[M+K]+	429.05172	189.1
[M+H-H2O]+	373.08582	171.7
[M+HCOO]-	435.08676	196.0
[M+CH3COO]-	449.10241	221.6
[M+Na-2H]-	411.06323	184.1
[M]+	390.08801	197.7
[M]-	390.08911	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.09584

186.8

[M+Na]+

413.07778

188.2

[M-H]-

389.08128

189.7

[M+NH4]+

408.12238

189.6

[M+K]+

429.05172

189.1

[M+H-H2O]+

373.08582

171.7

[M+HCOO]-

435.08676

196.0

[M+CH3COO]-

449.10241

221.6

[M+Na-2H]-

411.06323

184.1

[M]+

390.08801

197.7

[M]-

390.08911

197.7

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

Cefaloram

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe