PubChemLite - Althiomycin (C16H17N5O6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=O)N(C1)C(=O)C2CSC(=N2)C(CO)NC(=O)C3=CSC(=N3)C=NO

InChI

InChI=1S/C16H17N5O6S2/c1-27-8-2-13(23)21(4-8)16(25)11-7-29-15(20-11)9(5-22)19-14(24)10-6-28-12(18-10)3-17-26/h2-3,6,9,11,22,26H,4-5,7H2,1H3,(H,19,24)

InChIKey

VQQNQKXWJMRPHT-UHFFFAOYSA-N

Compound name

2-(hydroxyiminomethyl)-N-[2-hydroxy-1-[4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-1,3-thiazole-4-carboxamide

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]+	440.06928	197.3
[M+Na]+	462.05122	200.5
[M+NH4]+	457.09582	199.6
[M+K]+	478.02516	201.6
[M-H]-	438.05472	196.8
[M+Na-2H]-	460.03667	197.7
[M]+	439.06145	197.6
[M]-	439.06255	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.06928

197.3

[M+Na]+

462.05122

200.5

[M+NH4]+

457.09582

199.6

[M+K]+

478.02516

201.6

[M-H]-

438.05472

196.8

[M+Na-2H]-

460.03667

197.7

[M]+

439.06145

197.6

[M]-

439.06255

197.6

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

Althiomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe