PubChemLite - Schembl192747 (C20H17N5O9S2)

Structural Information

Molecular Formula

SMILES

C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OC(C3=CC(=C(C=C3)O)O)C(=O)O)/C4=CSC(=N4)N)C(=O)O

InChI

InChI=1S/C20H17N5O9S2/c21-20-22-8(6-36-20)12(24-34-14(19(32)33)7-1-2-10(26)11(27)5-7)15(28)23-13-16(29)25-9(18(30)31)3-4-35-17(13)25/h1-3,5-6,13-14,17,26-27H,4H2,(H2,21,22)(H,23,28)(H,30,31)(H,32,33)/b24-12-/t13-,14?,17-/m1/s1

InChIKey

ILZCDOYRDFDUPN-NKBFHHLISA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-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]+	536.05403	214.3
[M+Na]+	558.03597	209.6
[M-H]-	534.03947	214.7
[M+NH4]+	553.08057	208.1
[M+K]+	574.00991	211.9
[M+H-H2O]+	518.04401	198.4
[M+HCOO]-	580.04495	214.5
[M+CH3COO]-	594.06060	247.5
[M+Na-2H]-	556.02142	209.9
[M]+	535.04620	222.2
[M]-	535.04730	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.05403

214.3

[M+Na]+

558.03597

209.6

[M-H]-

534.03947

214.7

[M+NH4]+

553.08057

208.1

[M+K]+

574.00991

211.9

[M+H-H2O]+

518.04401

198.4

[M+HCOO]-

580.04495

214.5

[M+CH3COO]-

594.06060

247.5

[M+Na-2H]-

556.02142

209.9

[M]+

535.04620

222.2

[M]-

535.04730

222.2

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

Schembl192747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe