PubChemLite - Fk-041 (C16H15N7O5S3)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N/O)/C3=CSC(=N3)N)C(=O)O)SCC4=CNN=C4

InChI

InChI=1S/C16H15N7O5S3/c17-16-20-7(4-31-16)9(22-28)12(24)21-10-13(25)23-11(15(26)27)8(5-30-14(10)23)29-3-6-1-18-19-2-6/h1-2,4,10,14,28H,3,5H2,(H2,17,20)(H,18,19)(H,21,24)(H,26,27)/b22-9+/t10-,14-/m1/s1

InChIKey

RNWMKMFWVBYAMX-KXDGEKGBSA-N

Compound name

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-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]+	482.03698	196.8
[M+Na]+	504.01892	197.6
[M-H]-	480.02242	197.3
[M+NH4]+	499.06352	194.7
[M+K]+	519.99286	194.9
[M+H-H2O]+	464.02696	183.3
[M+HCOO]-	526.02790	196.4
[M+CH3COO]-	540.04355	234.3
[M+Na-2H]-	502.00437	194.1
[M]+	481.02915	204.4
[M]-	481.03025	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.03698

196.8

[M+Na]+

504.01892

197.6

[M-H]-

480.02242

197.3

[M+NH4]+

499.06352

194.7

[M+K]+

519.99286

194.9

[M+H-H2O]+

464.02696

183.3

[M+HCOO]-

526.02790

196.4

[M+CH3COO]-

540.04355

234.3

[M+Na-2H]-

502.00437

194.1

[M]+

481.02915

204.4

[M]-

481.03025

204.4

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

Fk-041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe