PubChemLite - Refchem:931384 (C15H12N8O5S3)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)C(C2=O)C(=O)NC(=NO)C3=NSC(=N3)N)C(=O)O)/C=C/C4=CSN=N4

InChI

InChI=1S/C15H12N8O5S3/c16-15-18-10(21-31-15)9(20-28)17-11(24)7-12(25)23-8(14(26)27)5(3-29-13(7)23)1-2-6-4-30-22-19-6/h1-2,4,7,13,28H,3H2,(H,26,27)(H2,16,18,21)(H,17,20,24)/b2-1+/t7?,13-/m1/s1

InChIKey

HFOMCBOZKJQJHK-CLIAQYSASA-N

Compound name

(6R)-7-[[C-(5-amino-1,2,4-thiadiazol-3-yl)-N-hydroxycarbonimidoyl]carbamoyl]-8-oxo-3-[(E)-2-(thiadiazol-4-yl)ethenyl]-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]+	481.01656	197.6
[M+Na]+	502.99850	199.9
[M-H]-	479.00200	198.7
[M+NH4]+	498.04310	195.2
[M+K]+	518.97244	197.2
[M+H-H2O]+	463.00654	184.1
[M+HCOO]-	525.00748	198.0
[M+CH3COO]-	539.02313	234.3
[M+Na-2H]-	500.98395	195.0
[M]+	480.00873	205.9
[M]-	480.00983	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.01656

197.6

[M+Na]+

502.99850

199.9

[M-H]-

479.00200

198.7

[M+NH4]+

498.04310

195.2

[M+K]+

518.97244

197.2

[M+H-H2O]+

463.00654

184.1

[M+HCOO]-

525.00748

198.0

[M+CH3COO]-

539.02313

234.3

[M+Na-2H]-

500.98395

195.0

[M]+

480.00873

205.9

[M]-

480.00983

205.9

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

Refchem:931384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe