Cefradine oxide d (C16H19N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)S(=O)C1)C(=O)O

InChI

InChI=1S/C16H19N3O5S/c1-8-7-25(24)15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-,25?/m1/s1

InChIKey

ZYFCHBXHNPVJAF-RGDUGRAGSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-5,8-dioxo-5lambda4-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]+	366.111826	183.2
[M+Na]+	388.093768	184.5
[M-H]-	364.097274	185.7
[M+NH4]+	383.138373	186.6
[M+K]+	404.067708	185.2
[M+H-H2O]+	348.101810	168.3
[M+HCOO]-	410.102751	191.5
[M+CH3COO]-	424.118401	221.0
[M+Na-2H]-	386.079216	179.1
[M]+	365.10400142	189.5
[M]-	365.10509858	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.111826

183.2

[M+Na]+

388.093768

184.5

[M-H]-

364.097274

185.7

[M+NH4]+

383.138373

186.6

[M+K]+

404.067708

185.2

[M+H-H2O]+

348.101810

168.3

[M+HCOO]-

410.102751

191.5

[M+CH3COO]-

424.118401

221.0

[M+Na-2H]-

386.079216

179.1

[M]+

365.10400142

189.5

[M]-

365.10509858

189.5

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

Cefradine oxide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe