PubChemLite - Cefsulodin (C22H21N4O8S2)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N

InChI

InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17-,21-/m1/s1

InChIKey

SYLKGLMBLAAGSC-QLVMHMETSA-O

Compound name

(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]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]+	534.08738	213.3
[M+Na]+	556.06932	209.6
[M-H]-	532.07282	214.2
[M+NH4]+	551.11392	206.0
[M+K]+	572.04326	204.4
[M+H-H2O]+	516.07736	198.5
[M+HCOO]-	578.07830	212.0
[M+CH3COO]-	592.09395	237.1
[M+Na-2H]-	554.05477	215.0
[M]+	533.07955	218.8
[M]-	533.08065	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.08738

213.3

[M+Na]+

556.06932

209.6

[M-H]-

532.07282

214.2

[M+NH4]+

551.11392

206.0

[M+K]+

572.04326

204.4

[M+H-H2O]+

516.07736

198.5

[M+HCOO]-

578.07830

212.0

[M+CH3COO]-

592.09395

237.1

[M+Na-2H]-

554.05477

215.0

[M]+

533.07955

218.8

[M]-

533.08065

218.8

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

Cefsulodin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe