PubChemLite - Antibiotic bl-s 339 (C21H22N6O4S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN=C(CC4=CC=CC=C4)N)SC2)C(=O)O

InChI

InChI=1S/C21H22N6O4S3/c1-11-25-26-21(34-11)33-10-13-9-32-19-16(18(29)27(19)17(13)20(30)31)24-15(28)8-23-14(22)7-12-5-3-2-4-6-12/h2-6,16,19H,7-10H2,1H3,(H2,22,23)(H,24,28)(H,30,31)

InChIKey

FRZDOWDOYKMQSN-UHFFFAOYSA-N

Compound name

7-[[2-[(1-amino-2-phenylethylidene)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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]+	519.09378	209.5
[M+Na]+	541.07572	208.6
[M-H]-	517.07922	211.2
[M+NH4]+	536.12032	206.3
[M+K]+	557.04966	205.1
[M+H-H2O]+	501.08376	193.5
[M+HCOO]-	563.08470	208.7
[M+CH3COO]-	577.10035	246.8
[M+Na-2H]-	539.06117	206.7
[M]+	518.08595	217.5
[M]-	518.08705	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.09378

209.5

[M+Na]+

541.07572

208.6

[M-H]-

517.07922

211.2

[M+NH4]+

536.12032

206.3

[M+K]+

557.04966

205.1

[M+H-H2O]+

501.08376

193.5

[M+HCOO]-

563.08470

208.7

[M+CH3COO]-

577.10035

246.8

[M+Na-2H]-

539.06117

206.7

[M]+

518.08595

217.5

[M]-

518.08705

217.5

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

Antibiotic bl-s 339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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