PubChemLite - T-91825 (C22H21N8O5S4)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)O

InChI

InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1

InChIKey

RGFBRLNVZCCMSV-BIRGHMBHSA-O

Compound name

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-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]+	606.05904	208.5
[M+Na]+	628.04098	212.5
[M+NH4]+	623.08558	208.7
[M+K]+	644.01492	209.9
[M-H]-	604.04448	210.4
[M+Na-2H]-	626.02643	210.8
[M]+	605.05121	209.7
[M]-	605.05231	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.05904

208.5

[M+Na]+

628.04098

212.5

[M+NH4]+

623.08558

208.7

[M+K]+

644.01492

209.9

[M-H]-

604.04448

210.4

[M+Na-2H]-

626.02643

210.8

[M]+

605.05121

209.7

[M]-

605.05231

209.7

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

T-91825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe