Cefsumide (C17H20N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=CC=C3)NS(=O)(=O)C)N)SC1)C(=O)O

InChI

InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1

InChIKey

OFKRKCHCYWQZLY-XHBSWPGZSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-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]+	441.089706	197.6
[M+Na]+	463.071648	196.2
[M-H]-	439.075154	198.3
[M+NH4]+	458.116253	196.9
[M+K]+	479.045588	196.2
[M+H-H2O]+	423.079690	181.5
[M+HCOO]-	485.080631	200.5
[M+CH3COO]-	499.096281	234.5
[M+Na-2H]-	461.057096	196.0
[M]+	440.08188142	205.0
[M]-	440.08297858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.089706

197.6

[M+Na]+

463.071648

196.2

[M-H]-

439.075154

198.3

[M+NH4]+

458.116253

196.9

[M+K]+

479.045588

196.2

[M+H-H2O]+

423.079690

181.5

[M+HCOO]-

485.080631

200.5

[M+CH3COO]-

499.096281

234.5

[M+Na-2H]-

461.057096

196.0

[M]+

440.08188142

205.0

[M]-

440.08297858

205.0

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

Cefsumide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe